From f8ddac638fd38b71721244452f8d922344524eba Mon Sep 17 00:00:00 2001 From: Yuchen Ethan Xiao Date: Tue, 22 Jul 2025 13:39:14 -0400 Subject: [PATCH 01/77] style: update to `CODE-OF-CONDUCT.rst`, `requirements/tests.text` and `docs/` according to new group standard. --- CODE_OF_CONDUCT.rst => CODE-OF-CONDUCT.rst | 0 README.rst | 2 +- {doc => docs}/Makefile | 0 {doc => docs}/make.bat | 0 {doc => docs}/source/_static/.placeholder | 0 .../source/api/diffpy.utils.parsers.rst | 0 {doc => docs}/source/api/diffpy.utils.rst | 0 {doc => docs}/source/api/diffpy.utils.wx.rst | 0 {doc => docs}/source/conf.py | 4 +-- .../examples/diffraction_objects_example.rst | 0 .../examples/example_data/parser_data.zip | Bin {doc => docs}/source/examples/examples.rst | 0 .../source/examples/parsers_example.rst | 0 .../source/examples/resample_example.rst | 0 .../source/examples/tools_example.rst | 0 .../source/examples/transforms_example.rst | 0 {doc => docs}/source/index.rst | 0 {doc => docs}/source/license.rst | 0 {doc => docs}/source/release.rst | 0 .../utilities/diffraction_objects_utility.rst | 0 .../source/utilities/parsers_utility.rst | 0 .../source/utilities/resample_utility.rst | 0 .../source/utilities/tools_utility.rst | 0 .../source/utilities/transforms_utility.rst | 0 {doc => docs}/source/utilities/utilities.rst | 0 news/group-standard.rst | 23 ++++++++++++++++++ requirements/{test.txt => tests.txt} | 0 27 files changed, 26 insertions(+), 3 deletions(-) rename CODE_OF_CONDUCT.rst => CODE-OF-CONDUCT.rst (100%) rename {doc => docs}/Makefile (100%) rename {doc => docs}/make.bat (100%) rename {doc => docs}/source/_static/.placeholder (100%) rename {doc => docs}/source/api/diffpy.utils.parsers.rst (100%) rename {doc => docs}/source/api/diffpy.utils.rst (100%) rename {doc => docs}/source/api/diffpy.utils.wx.rst (100%) rename {doc => docs}/source/conf.py (99%) rename {doc => docs}/source/examples/diffraction_objects_example.rst (100%) rename {doc => docs}/source/examples/example_data/parser_data.zip (100%) rename {doc => docs}/source/examples/examples.rst (100%) rename {doc => docs}/source/examples/parsers_example.rst (100%) rename {doc => docs}/source/examples/resample_example.rst (100%) rename {doc => docs}/source/examples/tools_example.rst (100%) rename {doc => docs}/source/examples/transforms_example.rst (100%) rename {doc => docs}/source/index.rst (100%) rename {doc => docs}/source/license.rst (100%) rename {doc => docs}/source/release.rst (100%) rename {doc => docs}/source/utilities/diffraction_objects_utility.rst (100%) rename {doc => docs}/source/utilities/parsers_utility.rst (100%) rename {doc => docs}/source/utilities/resample_utility.rst (100%) rename {doc => docs}/source/utilities/tools_utility.rst (100%) rename {doc => docs}/source/utilities/transforms_utility.rst (100%) rename {doc => docs}/source/utilities/utilities.rst (100%) create mode 100644 news/group-standard.rst rename requirements/{test.txt => tests.txt} (100%) diff --git a/CODE_OF_CONDUCT.rst b/CODE-OF-CONDUCT.rst similarity index 100% rename from CODE_OF_CONDUCT.rst rename to CODE-OF-CONDUCT.rst diff --git a/README.rst b/README.rst index 5fb8421e..cf989cdf 100644 --- a/README.rst +++ b/README.rst @@ -136,7 +136,7 @@ trying to commit again. Improvements and fixes are always appreciated. -Before contributing, please read our `Code of Conduct `_. +Before contributing, please read our `Code of Conduct `_. Contact ------- diff --git a/doc/Makefile b/docs/Makefile similarity index 100% rename from doc/Makefile rename to docs/Makefile diff --git a/doc/make.bat b/docs/make.bat similarity index 100% rename from doc/make.bat rename to docs/make.bat diff --git a/doc/source/_static/.placeholder b/docs/source/_static/.placeholder similarity index 100% rename from doc/source/_static/.placeholder rename to docs/source/_static/.placeholder diff --git a/doc/source/api/diffpy.utils.parsers.rst b/docs/source/api/diffpy.utils.parsers.rst similarity index 100% rename from doc/source/api/diffpy.utils.parsers.rst rename to docs/source/api/diffpy.utils.parsers.rst diff --git a/doc/source/api/diffpy.utils.rst b/docs/source/api/diffpy.utils.rst similarity index 100% rename from doc/source/api/diffpy.utils.rst rename to docs/source/api/diffpy.utils.rst diff --git a/doc/source/api/diffpy.utils.wx.rst b/docs/source/api/diffpy.utils.wx.rst similarity index 100% rename from doc/source/api/diffpy.utils.wx.rst rename to docs/source/api/diffpy.utils.wx.rst diff --git a/doc/source/conf.py b/docs/source/conf.py similarity index 99% rename from doc/source/conf.py rename to docs/source/conf.py index ae2443a1..6a8add42 100644 --- a/doc/source/conf.py +++ b/docs/source/conf.py @@ -140,7 +140,7 @@ "github_user": "diffpy", "github_repo": "diffpy.utils", "github_version": "main", - "conf_py_path": "/doc/source/", + "conf_py_path": "/docs/source/", } # Theme options are theme-specific and customize the look and feel of a theme @@ -223,7 +223,7 @@ # Output file base name for HTML help builder. basename = "diffpy.utils".replace(" ", "").replace(".", "") -htmlhelp_basename = basename + "doc" +htmlhelp_basename = basename + "docs" # -- Options for LaTeX output --------------------------------------------- diff --git a/doc/source/examples/diffraction_objects_example.rst b/docs/source/examples/diffraction_objects_example.rst similarity index 100% rename from doc/source/examples/diffraction_objects_example.rst rename to docs/source/examples/diffraction_objects_example.rst diff --git a/doc/source/examples/example_data/parser_data.zip b/docs/source/examples/example_data/parser_data.zip similarity index 100% rename from doc/source/examples/example_data/parser_data.zip rename to docs/source/examples/example_data/parser_data.zip diff --git a/doc/source/examples/examples.rst b/docs/source/examples/examples.rst similarity index 100% rename from doc/source/examples/examples.rst rename to docs/source/examples/examples.rst diff --git a/doc/source/examples/parsers_example.rst b/docs/source/examples/parsers_example.rst similarity index 100% rename from doc/source/examples/parsers_example.rst rename to docs/source/examples/parsers_example.rst diff --git a/doc/source/examples/resample_example.rst b/docs/source/examples/resample_example.rst similarity index 100% rename from doc/source/examples/resample_example.rst rename to docs/source/examples/resample_example.rst diff --git a/doc/source/examples/tools_example.rst b/docs/source/examples/tools_example.rst similarity index 100% rename from doc/source/examples/tools_example.rst rename to docs/source/examples/tools_example.rst diff --git a/doc/source/examples/transforms_example.rst b/docs/source/examples/transforms_example.rst similarity index 100% rename from doc/source/examples/transforms_example.rst rename to docs/source/examples/transforms_example.rst diff --git a/doc/source/index.rst b/docs/source/index.rst similarity index 100% rename from doc/source/index.rst rename to docs/source/index.rst diff --git a/doc/source/license.rst b/docs/source/license.rst similarity index 100% rename from doc/source/license.rst rename to docs/source/license.rst diff --git a/doc/source/release.rst b/docs/source/release.rst similarity index 100% rename from doc/source/release.rst rename to docs/source/release.rst diff --git a/doc/source/utilities/diffraction_objects_utility.rst b/docs/source/utilities/diffraction_objects_utility.rst similarity index 100% rename from doc/source/utilities/diffraction_objects_utility.rst rename to docs/source/utilities/diffraction_objects_utility.rst diff --git a/doc/source/utilities/parsers_utility.rst b/docs/source/utilities/parsers_utility.rst similarity index 100% rename from doc/source/utilities/parsers_utility.rst rename to docs/source/utilities/parsers_utility.rst diff --git a/doc/source/utilities/resample_utility.rst b/docs/source/utilities/resample_utility.rst similarity index 100% rename from doc/source/utilities/resample_utility.rst rename to docs/source/utilities/resample_utility.rst diff --git a/doc/source/utilities/tools_utility.rst b/docs/source/utilities/tools_utility.rst similarity index 100% rename from doc/source/utilities/tools_utility.rst rename to docs/source/utilities/tools_utility.rst diff --git a/doc/source/utilities/transforms_utility.rst b/docs/source/utilities/transforms_utility.rst similarity index 100% rename from doc/source/utilities/transforms_utility.rst rename to docs/source/utilities/transforms_utility.rst diff --git a/doc/source/utilities/utilities.rst b/docs/source/utilities/utilities.rst similarity index 100% rename from doc/source/utilities/utilities.rst rename to docs/source/utilities/utilities.rst diff --git a/news/group-standard.rst b/news/group-standard.rst new file mode 100644 index 00000000..69ba1d29 --- /dev/null +++ b/news/group-standard.rst @@ -0,0 +1,23 @@ +**Added:** + +* No news added: Use ``CODE-OF-CONDUCT,rst``, ``requirements/tests.text`` and ``docs`` according to new group standard. + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* diff --git a/requirements/test.txt b/requirements/tests.txt similarity index 100% rename from requirements/test.txt rename to requirements/tests.txt From e00193016876a48b176283ad7ab91a9259ce67ef Mon Sep 17 00:00:00 2001 From: Yuchen Ethan Xiao Date: Tue, 22 Jul 2025 13:55:50 -0400 Subject: [PATCH 02/77] fix: replace the old file name in the project --- .flake8 | 2 +- .readthedocs.yaml | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/.flake8 b/.flake8 index 7b2865c1..88077af0 100644 --- a/.flake8 +++ b/.flake8 @@ -6,7 +6,7 @@ exclude = __pycache__, build, dist, - doc/source/conf.py + docs/source/conf.py max-line-length = 79 # Ignore some style 'errors' produced while formatting by 'black' # https://black.readthedocs.io/en/stable/guides/using_black_with_other_tools.html#labels-why-pycodestyle-warnings diff --git a/.readthedocs.yaml b/.readthedocs.yaml index 47f7a017..aaa88895 100644 --- a/.readthedocs.yaml +++ b/.readthedocs.yaml @@ -10,4 +10,4 @@ python: - requirements: requirements/docs.txt sphinx: - configuration: doc/source/conf.py + configuration: docs/source/conf.py From 0cb0a0489d5201a5d2f7df9f1fc3c4037d1ce74a Mon Sep 17 00:00:00 2001 From: Yuchen Ethan Xiao Date: Thu, 24 Jul 2025 13:48:21 -0400 Subject: [PATCH 03/77] docs: fix the example of using `DiffractionObject.get_array_index` in the documentation --- .../examples/diffraction_objects_example.rst | 6 ++--- news/fix-docs-example.rst | 23 +++++++++++++++++++ 2 files changed, 26 insertions(+), 3 deletions(-) create mode 100644 news/fix-docs-example.rst diff --git a/docs/source/examples/diffraction_objects_example.rst b/docs/source/examples/diffraction_objects_example.rst index 1122bf21..8794c719 100644 --- a/docs/source/examples/diffraction_objects_example.rst +++ b/docs/source/examples/diffraction_objects_example.rst @@ -180,7 +180,7 @@ For example, attempting to add a diffraction object and a string will raise an e .. code-block:: python - tth_ninety_index = diff_object1.get_array_index(90, xtype="tth") + tth_ninety_index = diff_object1.get_array_index(xvalue=90, xtype="tth") intensity_at_ninety = diff_object1.on_tth()[1][tth_ninety_index] If you do not specify an ``xtype``, it will default to the ``xtype`` used when creating the ``DiffractionObject``. @@ -190,8 +190,8 @@ you can find its closest index for ``q=0.25`` by typing either of the following: .. code-block:: python print(do._input_xtype) # remind ourselves which array was input. prints "q" in this case. - index = do.get_array_index(0.25) # no xtype passed, defaults to do._input_xtype, or in this example, q - index = do.get_array_index(0.25, xtype="q") # explicitly choose an xtype to specify a value + index = do.get_array_index(xvalue=0.25) # no xtype passed, defaults to do._input_xtype, or in this example, q + index = do.get_array_index(xvalue=0.25, xtype="q") # explicitly choose an xtype to specify a value 5. The ``dump`` function saves the diffraction data and relevant information to an xy format file with headers (widely used chi format used, for example, by Fit2D and diffpy. These files can be read by ``LoadData()`` diff --git a/news/fix-docs-example.rst b/news/fix-docs-example.rst new file mode 100644 index 00000000..ef351fae --- /dev/null +++ b/news/fix-docs-example.rst @@ -0,0 +1,23 @@ +**Added:** + +* No news added: Fix the example of using ``DiffractionObject.get_array_index`` in the documentation. + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* From 14ec0bc17f123fd125b3b0eb877a75e35bb17dd4 Mon Sep 17 00:00:00 2001 From: Yuchen Ethan Xiao Date: Thu, 24 Jul 2025 15:05:41 -0400 Subject: [PATCH 04/77] docs: remove a duplicate code block --- docs/source/examples/resample_example.rst | 12 ------------ 1 file changed, 12 deletions(-) diff --git a/docs/source/examples/resample_example.rst b/docs/source/examples/resample_example.rst index 4884f5c9..ba28390b 100644 --- a/docs/source/examples/resample_example.rst +++ b/docs/source/examples/resample_example.rst @@ -23,18 +23,6 @@ given enough datapoints. Each data table has two columns: first is the grid and second is the function value. To extract the columns, we can utilize the serialize function ... -.. code-block:: python - - from diffpy.utils.parsers.serialization import serialize_data - nickel_data = serialize_data('Nickel.gr', {}, nickel_datatable, dt_colnames=['grid', 'func']) - nickel_grid = nickel_data['Nickel.gr']['grid'] - nickel_func = nickel_data['Nickel.gr']['func'] - target_data = serialize_data('NiTarget.gr', {}, nitarget_datatable, dt_colnames=['grid', 'function']) - target_grid = nickel_data['Nickel.gr']['grid'] - target_func = nickel_data['Nickel.gr']['func'] - -To extract the columns, we can utilize the serialize function ... - .. code-block:: python from diffpy.utils.parsers.serialization import serialize_data From 174f2be1ebc27129f061d34e9fcf787896adc2c3 Mon Sep 17 00:00:00 2001 From: Yuchen Ethan Xiao Date: Thu, 24 Jul 2025 15:07:41 -0400 Subject: [PATCH 05/77] docs: fix the `.rst` markup --- docs/source/examples/parsers_example.rst | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/docs/source/examples/parsers_example.rst b/docs/source/examples/parsers_example.rst index 92135f3b..09220a3a 100644 --- a/docs/source/examples/parsers_example.rst +++ b/docs/source/examples/parsers_example.rst @@ -104,8 +104,7 @@ Now we can extract specific data table columns from the dictionary. parsed_file_data = serialize_data('', hdata, data_table, serial_file='') - The returned value, ``parsed_file_data``, is the dictionary we just added to ``serialfile.json``. - To extract the data from the serial file, we use ``deserialize_data``. +The returned value, ``parsed_file_data``, is the dictionary we just added to ``serialfile.json``. To extract the data from the serial file, we use ``deserialize_data``. .. code-block:: python From 829d62a609fc1ce6432eb14e61ee03030722f8f0 Mon Sep 17 00:00:00 2001 From: Yuchen Ethan Xiao Date: Thu, 24 Jul 2025 15:08:08 -0400 Subject: [PATCH 06/77] chore: update news --- news/fix-docs-example.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/news/fix-docs-example.rst b/news/fix-docs-example.rst index ef351fae..0048f8a3 100644 --- a/news/fix-docs-example.rst +++ b/news/fix-docs-example.rst @@ -1,6 +1,6 @@ **Added:** -* No news added: Fix the example of using ``DiffractionObject.get_array_index`` in the documentation. +* No news added: Fix some examples in the documentation. **Changed:** From 8e43660cc139a412a20a74adba66a263a6281cd6 Mon Sep 17 00:00:00 2001 From: Yuchen Ethan Xiao Date: Fri, 25 Jul 2025 11:18:43 -0400 Subject: [PATCH 07/77] test: update the test code for `DiffractionObject.get_array_index` --- news/fix-get-array-index.rst | 23 +++++++++++++++++++++++ tests/test_diffraction_objects.py | 10 +++++----- 2 files changed, 28 insertions(+), 5 deletions(-) create mode 100644 news/fix-get-array-index.rst diff --git a/news/fix-get-array-index.rst b/news/fix-get-array-index.rst new file mode 100644 index 00000000..67814f58 --- /dev/null +++ b/news/fix-get-array-index.rst @@ -0,0 +1,23 @@ +**Added:** + +* + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* Let ``DiffractionObject.get_array_index`` to use the ``xtype`` from its inputs. + +**Security:** + +* diff --git a/tests/test_diffraction_objects.py b/tests/test_diffraction_objects.py index 8ed1dd3b..aa8cb7d0 100644 --- a/tests/test_diffraction_objects.py +++ b/tests/test_diffraction_objects.py @@ -376,8 +376,8 @@ def test_scale_to_bad(org_do_args, target_do_args, scale_inputs): }, 0, ), - ( # C2: Target value lies in the array, expect the (first) closest - # index + # C2: Target value lies in the array, expect the closest index + ( # 1. same xtype { "wavelength": 4 * np.pi, "xarray": np.array([30, 60]), @@ -390,7 +390,7 @@ def test_scale_to_bad(org_do_args, target_do_args, scale_inputs): }, 0, ), - ( + ( # 2. different xtype { "wavelength": 4 * np.pi, "xarray": np.array([30, 60]), @@ -399,9 +399,9 @@ def test_scale_to_bad(org_do_args, target_do_args, scale_inputs): }, { "xtype": "q", - "value": 0.25, + "value": 0.5, }, - 0, + 1, ), # C3: Target value out of the range, expect the closest index ( # 1. Test with xtype of "q" From bedf468755208eab679616085515c64fbda4536c Mon Sep 17 00:00:00 2001 From: Yuchen Ethan Xiao Date: Fri, 25 Jul 2025 15:54:48 -0400 Subject: [PATCH 08/77] fix: let `DiffractionObject.get_array_index` to use an optional input `xtype` --- src/diffpy/utils/diffraction_objects.py | 17 +++++++----- tests/test_diffraction_objects.py | 36 ++++++++++++++++++++++--- 2 files changed, 43 insertions(+), 10 deletions(-) diff --git a/src/diffpy/utils/diffraction_objects.py b/src/diffpy/utils/diffraction_objects.py index 25f32f4d..64a40447 100644 --- a/src/diffpy/utils/diffraction_objects.py +++ b/src/diffpy/utils/diffraction_objects.py @@ -409,17 +409,17 @@ def uuid(self): def uuid(self, _): raise AttributeError(_setter_wmsg("uuid")) - def get_array_index(self, xtype, xvalue): - """Return the index of the closest value in the array associated with + def get_array_index(self, xvalue, xtype=None): + f"""Return the index of the closest value in the array associated with the specified xtype and the value provided. Parameters ---------- - xtype : str - The type of the independent variable in `xarray`. Must be one - of {*XQUANTITIES}. xvalue : float The value of the xtype to find the closest index for. + xtype : str, optional + The type of the independent variable in `xarray`. Must be one + of {*XQUANTITIES,}. Default is {self._input_xtype} Returns ------- @@ -427,8 +427,11 @@ def get_array_index(self, xtype, xvalue): The index of the closest value in the array associated with the specified xtype and the value provided. """ - - xtype = self._input_xtype + if xtype is None: + xtype = self._input_xtype + else: + if xtype not in XQUANTITIES: + raise ValueError(_xtype_wmsg(xtype)) xarray = self.on_xtype(xtype)[0] if len(xarray) == 0: raise ValueError( diff --git a/tests/test_diffraction_objects.py b/tests/test_diffraction_objects.py index aa8cb7d0..59ee5934 100644 --- a/tests/test_diffraction_objects.py +++ b/tests/test_diffraction_objects.py @@ -377,7 +377,7 @@ def test_scale_to_bad(org_do_args, target_do_args, scale_inputs): 0, ), # C2: Target value lies in the array, expect the closest index - ( # 1. same xtype + ( # 1. xtype(tth) is equal to self._input_xtype(tth) { "wavelength": 4 * np.pi, "xarray": np.array([30, 60]), @@ -390,7 +390,20 @@ def test_scale_to_bad(org_do_args, target_do_args, scale_inputs): }, 0, ), - ( # 2. different xtype + ( # 2. use default xtype(equal to self._input_xtype) + { + "wavelength": 4 * np.pi, + "xarray": np.array([30, 60]), + "yarray": np.array([1, 2]), + "xtype": "tth", + }, + { + "xtype": None, + "value": 45, + }, + 0, + ), + ( # 3. xtype(q) is different from self._input_xtype(tth) { "wavelength": 4 * np.pi, "xarray": np.array([30, 60]), @@ -435,12 +448,13 @@ def test_scale_to_bad(org_do_args, target_do_args, scale_inputs): def test_get_array_index(do_args, get_array_index_inputs, expected_index): do = DiffractionObject(**do_args) actual_index = do.get_array_index( - get_array_index_inputs["xtype"], get_array_index_inputs["value"] + get_array_index_inputs["value"], get_array_index_inputs["xtype"] ) assert actual_index == expected_index def test_get_array_index_bad(): + # empty array in DiffractionObject do = DiffractionObject( wavelength=2 * np.pi, xarray=np.array([]), @@ -454,6 +468,22 @@ def test_get_array_index_bad(): ), ): do.get_array_index(xtype="tth", xvalue=30) + # non-existing xtype + do = DiffractionObject( + wavelength=4 * np.pi, + xarray=np.array([30, 60]), + yarray=np.array([1, 2]), + xtype="tth", + ) + non_existing_xtype = "non_existing_xtype" + with pytest.raises( + ValueError, + match=re.escape( + f"I don't know how to handle the xtype, '{non_existing_xtype}'. " + f"Please rerun specifying an xtype from {*XQUANTITIES, }" + ), + ): + do.get_array_index(xtype=non_existing_xtype, xvalue=30) def test_dump(tmp_path, mocker): From eaeafe58af624b769bf2bf366b54f9c4b1eb170e Mon Sep 17 00:00:00 2001 From: Yuchen Ethan Xiao Date: Fri, 25 Jul 2025 15:57:45 -0400 Subject: [PATCH 09/77] chore: fix pre-commit --- src/diffpy/utils/diffraction_objects.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/diffpy/utils/diffraction_objects.py b/src/diffpy/utils/diffraction_objects.py index 64a40447..ec09b414 100644 --- a/src/diffpy/utils/diffraction_objects.py +++ b/src/diffpy/utils/diffraction_objects.py @@ -419,7 +419,7 @@ def get_array_index(self, xvalue, xtype=None): The value of the xtype to find the closest index for. xtype : str, optional The type of the independent variable in `xarray`. Must be one - of {*XQUANTITIES,}. Default is {self._input_xtype} + of {*XQUANTITIES, }. Default is {self._input_xtype} Returns ------- From 3ea591b6e660fbf55e4205bf4eaa0e7081f1fc31 Mon Sep 17 00:00:00 2001 From: Yuchen Ethan Xiao Date: Fri, 25 Jul 2025 16:45:46 -0400 Subject: [PATCH 10/77] docs: fix the `diffpy.utils.transforms.d_to_tth` example --- docs/source/examples/transforms_example.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/source/examples/transforms_example.rst b/docs/source/examples/transforms_example.rst index 2fc40c4a..70d63fb4 100644 --- a/docs/source/examples/transforms_example.rst +++ b/docs/source/examples/transforms_example.rst @@ -59,5 +59,5 @@ This example will demonstrate how to use the functions in the from diffpy.utils.transforms import d_to_tth wavelength = 0.71 - d = np.array([1.0, 0.8, 0.6, 0.4, 0.2]) + d = np.array([1.0, 0.8, 0.6, 0.4]) tth = d_to_tth(d, wavelength) From 208436c913c1775fc386748726ba40be51ae73bb Mon Sep 17 00:00:00 2001 From: sbillinge <4254545+sbillinge@users.noreply.github.com> Date: Mon, 28 Jul 2025 11:01:28 +0000 Subject: [PATCH 11/77] update changelog --- CHANGELOG.rst | 18 ++++++++++++++++++ news/changelog-3.6.0-line-break.rst | 23 ----------------------- news/doc-migration.rst | 23 ----------------------- news/fix-docs-example.rst | 23 ----------------------- news/fix-get-array-index.rst | 23 ----------------------- news/group-standard.rst | 23 ----------------------- news/linelength79.rst | 23 ----------------------- news/news-and-misc.rst | 23 ----------------------- news/readme.rst | 23 ----------------------- news/setup-CI.rst | 23 ----------------------- 10 files changed, 18 insertions(+), 207 deletions(-) delete mode 100644 news/changelog-3.6.0-line-break.rst delete mode 100644 news/doc-migration.rst delete mode 100644 news/fix-docs-example.rst delete mode 100644 news/fix-get-array-index.rst delete mode 100644 news/group-standard.rst delete mode 100644 news/linelength79.rst delete mode 100644 news/news-and-misc.rst delete mode 100644 news/readme.rst delete mode 100644 news/setup-CI.rst diff --git a/CHANGELOG.rst b/CHANGELOG.rst index 48c7a51e..302e6949 100644 --- a/CHANGELOG.rst +++ b/CHANGELOG.rst @@ -4,6 +4,24 @@ Release notes .. current developments +3.6.1 +===== + +**Added:** + +* update isort, flake8 and black to set line limit to 79 + +**Fixed:** + +* Support ``scikit-package`` Level 5 standard (https://scikit-package.github.io/scikit-package/). +* Update github CI to scikit-package standard +* Let ``DiffractionObject.get_array_index`` to use the ``xtype`` from its inputs. + +**Removed:** + +* Extra line break in each news after 3.6.0 in `CHANGELOG.rst` so that this rst can be rendered correctly when deployed + + 3.6.0 ===== diff --git a/news/changelog-3.6.0-line-break.rst b/news/changelog-3.6.0-line-break.rst deleted file mode 100644 index ac80a0a1..00000000 --- a/news/changelog-3.6.0-line-break.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* Extra line break in each news after 3.6.0 in `CHANGELOG.rst` so that this rst can be rendered correctly when deployed - -**Fixed:** - -* - -**Security:** - -* diff --git a/news/doc-migration.rst b/news/doc-migration.rst deleted file mode 100644 index b0ec659f..00000000 --- a/news/doc-migration.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* Support ``scikit-package`` Level 5 standard (https://scikit-package.github.io/scikit-package/). - -**Security:** - -* diff --git a/news/fix-docs-example.rst b/news/fix-docs-example.rst deleted file mode 100644 index 0048f8a3..00000000 --- a/news/fix-docs-example.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* No news added: Fix some examples in the documentation. - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* - -**Security:** - -* diff --git a/news/fix-get-array-index.rst b/news/fix-get-array-index.rst deleted file mode 100644 index 67814f58..00000000 --- a/news/fix-get-array-index.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* Let ``DiffractionObject.get_array_index`` to use the ``xtype`` from its inputs. - -**Security:** - -* diff --git a/news/group-standard.rst b/news/group-standard.rst deleted file mode 100644 index 69ba1d29..00000000 --- a/news/group-standard.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* No news added: Use ``CODE-OF-CONDUCT,rst``, ``requirements/tests.text`` and ``docs`` according to new group standard. - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* - -**Security:** - -* diff --git a/news/linelength79.rst b/news/linelength79.rst deleted file mode 100644 index be12d2fb..00000000 --- a/news/linelength79.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* update isort, flake8 and black to set line limit to 79 - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* - -**Security:** - -* diff --git a/news/news-and-misc.rst b/news/news-and-misc.rst deleted file mode 100644 index 339e8df3..00000000 --- a/news/news-and-misc.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* No news item needed, bringing package up to ``scikit-package 5v0.1.0`` standards. - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* - -**Security:** - -* diff --git a/news/readme.rst b/news/readme.rst deleted file mode 100644 index 978de17c..00000000 --- a/news/readme.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* no news needed: just a chore of no import - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* - -**Security:** - -* diff --git a/news/setup-CI.rst b/news/setup-CI.rst deleted file mode 100644 index bf692d68..00000000 --- a/news/setup-CI.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* Update github CI to scikit-package standard - -**Security:** - -* From c14814b1f27b603154972c9a8f35751e62338185 Mon Sep 17 00:00:00 2001 From: Tieqiong Zhang Date: Thu, 21 Aug 2025 16:59:14 -0500 Subject: [PATCH 12/77] Normalize paths before assert --- news/headerfile.rst | 23 +++++++++++++++++++++++ tests/test_serialization.py | 4 +++- 2 files changed, 26 insertions(+), 1 deletion(-) create mode 100644 news/headerfile.rst diff --git a/news/headerfile.rst b/news/headerfile.rst new file mode 100644 index 00000000..13b35c28 --- /dev/null +++ b/news/headerfile.rst @@ -0,0 +1,23 @@ +**Added:** + +* + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* Normalize paths before assert in `test_serialization/test_load_multiple` to prevent possible Windows short/long name mismatch. + +**Security:** + +* diff --git a/tests/test_serialization.py b/tests/test_serialization.py index 039877f6..049d325c 100644 --- a/tests/test_serialization.py +++ b/tests/test_serialization.py @@ -33,7 +33,9 @@ def test_load_multiple(tmp_path, datafile): dt_colnames=["r", "gr"], show_path=True, ) - assert headerfile == Path(generated_data[headerfile.name].pop("path")) + assert Path(headerfile).resolve() == Path( + generated_data[headerfile.name].pop("path") + ) # rerun without path information and save to file generated_data = serialize_data( From 02a294e15b7ba2534a959554451a00485e3c1d1b Mon Sep 17 00:00:00 2001 From: stevenhua0320 Date: Thu, 20 Nov 2025 15:38:44 -0500 Subject: [PATCH 13/77] fix: fix docstring to interpolate right entry. --- news/docstring-fix.rst | 24 ++++++++++++++++++++++++ src/diffpy/utils/resampler.py | 2 +- 2 files changed, 25 insertions(+), 1 deletion(-) create mode 100644 news/docstring-fix.rst diff --git a/news/docstring-fix.rst b/news/docstring-fix.rst new file mode 100644 index 00000000..11ec4ce8 --- /dev/null +++ b/news/docstring-fix.rst @@ -0,0 +1,24 @@ +**Added:** + +* No News Added: Fix docstring + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* + diff --git a/src/diffpy/utils/resampler.py b/src/diffpy/utils/resampler.py index ca93761c..6003574e 100644 --- a/src/diffpy/utils/resampler.py +++ b/src/diffpy/utils/resampler.py @@ -38,7 +38,7 @@ def wsinterp(x, xp, fp, left=None, right=None): The array of y values associated with xp. left: float If given, set fp for x < xp[0] to left. Otherwise, if left is None - (default) or not given, set fp for x < xp[0] to fp evaluated at xp[-1]. + (default) or not given, set fp for x < xp[0] to fp evaluated at xp[0]. right: float If given, set fp for x > xp[-1] to right. Otherwise, if right is None (default) or not given, set fp for x > xp[-1] to fp evaluated at From 3dee8fadb438752f44c45a8023a910b400f47418 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Thu, 20 Nov 2025 20:39:30 +0000 Subject: [PATCH 14/77] [pre-commit.ci] auto fixes from pre-commit hooks --- news/docstring-fix.rst | 1 - 1 file changed, 1 deletion(-) diff --git a/news/docstring-fix.rst b/news/docstring-fix.rst index 11ec4ce8..fc596a63 100644 --- a/news/docstring-fix.rst +++ b/news/docstring-fix.rst @@ -21,4 +21,3 @@ **Security:** * - From 93f030cbd591b34a8ff36fad199348a598c35b75 Mon Sep 17 00:00:00 2001 From: stevenhua0320 Date: Thu, 20 Nov 2025 16:43:56 -0500 Subject: [PATCH 15/77] fix: fix format of docs build so that no warning arise --- docs/source/api/diffpy.utils.rst | 8 --- src/diffpy/utils/diffraction_objects.py | 36 ++++++------- src/diffpy/utils/resampler.py | 16 +++--- src/diffpy/utils/tools.py | 68 ++++++++++++++----------- src/diffpy/utils/transforms.py | 24 ++++----- 5 files changed, 75 insertions(+), 77 deletions(-) diff --git a/docs/source/api/diffpy.utils.rst b/docs/source/api/diffpy.utils.rst index e4de1d4f..c50dd0cd 100644 --- a/docs/source/api/diffpy.utils.rst +++ b/docs/source/api/diffpy.utils.rst @@ -44,14 +44,6 @@ diffpy.utils.tools module :undoc-members: :show-inheritance: -diffpy.utils.user_config module -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - -.. automodule:: diffpy.utils.user_config - :members: - :undoc-members: - :show-inheritance: - diffpy.utils.diffraction_objects module ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ diff --git a/src/diffpy/utils/diffraction_objects.py b/src/diffpy/utils/diffraction_objects.py index ec09b414..733d3705 100644 --- a/src/diffpy/utils/diffraction_objects.py +++ b/src/diffpy/utils/diffraction_objects.py @@ -108,18 +108,18 @@ def __init__( Parameters ---------- - xarray : ndarray + xarray : ``ndarray`` The independent variable array containing "q", "tth", or "d" values. - yarray : ndarray + yarray : ``ndarray`` The dependent variable array corresponding to intensity values. xtype : str The type of the independent variable in `xarray`. Must be one of {*XQUANTITIES}. - wavelength : float, optional, default is None. + wavelength : float, ``optional``, default is None. The wavelength of the incoming beam, specified in angstroms (Å) - scat_quantity : str, optional, default is an empty string "". + scat_quantity : str, ``optional``, default is an empty string "". The type of scattering experiment (e.g., "x-ray", "neutron"). - name : str, optional, default is an empty string "". + name : str, ``optional``, default is an empty string "". The name or label for the scattering data. metadata : dict, optional, default is an empty dictionary {} The additional metadata associated with the diffraction object. @@ -360,7 +360,7 @@ def all_arrays(self): Returns ------- - ndarray + ``ndarray`` The shape (len(data), 4) 2D array with columns containing the ` yarray` (intensity) and the `xarray` values in q, tth, and d. @@ -386,7 +386,7 @@ def input_xtype(self): Returns ------- input_xtype : str - The type of `xarray`, which must be one of {*XQUANTITIES}. + The type of `xarray`, which must be one of ``{*XQUANTITIES}``. """ return self._input_xtype @@ -400,7 +400,7 @@ def uuid(self): Returns ------- - uuid : UUID + uuid : ``UUID`` The unique identifier of the DiffractionObject instance. """ return self._uuid @@ -478,7 +478,7 @@ def on_q(self): Returns ------- - (q-array, y-array) : tuple of ndarray + (q-array, y-array) : tuple of ``ndarray`` The tuple containing two 1D numpy arrays with q and y data """ return [self.all_arrays[:, 1], self.all_arrays[:, 0]] @@ -488,7 +488,7 @@ def on_tth(self): Returns ------- - (tth-array, y-array) : tuple of ndarray + (tth-array, y-array) : tuple of ``ndarray`` The tuple containing two 1D numpy arrays with tth and y data """ return [self.all_arrays[:, 2], self.all_arrays[:, 0]] @@ -498,7 +498,7 @@ def on_d(self): Returns ------- - (d-array, y-array) : tuple of ndarray + (d-array, y-array) : tuple of ``ndarray`` The tuple containing two 1D numpy arrays with d and y data """ return [self.all_arrays[:, 3], self.all_arrays[:, 0]] @@ -522,12 +522,12 @@ def scale_to( target_diff_object: DiffractionObject The diffraction object you want to scale the current one onto. - q, tth, d : float, optional, default is None + q, tth, d : float, ``optional``, default is None The value of the x-array where you want the curves to line up vertically. Specify a value on one of the allowed grids, q, tth, or d), e.g., q=10. - offset : float, optional, default is None + offset : float, ``optional``, default is None The offset to add to the scaled y-values. Returns @@ -574,16 +574,16 @@ def on_xtype(self, xtype): ---------- xtype : str The type of quantity for the independent variable chosen from - {*XQUANTITIES, } + ``{*XQUANTITIES, }`` Raises ------ ValueError - Raised when the specified xtype is not among {*XQUANTITIES, } + Raised when the specified xtype is not among ``{*XQUANTITIES, }`` Returns ------- - (xarray, yarray) : tuple of ndarray + (xarray, yarray) : tuple of ``ndarray`` The tuple containing two 1D numpy arrays with x and y data for the specified xtype. """ @@ -604,9 +604,9 @@ def dump(self, filepath, xtype=None): ---------- filepath : str The filepath where the diffraction object will be dumped - xtype : str, optional, default is q + xtype : str, ``optional``, default is q The type of quantity for the independent variable chosen from - {*XQUANTITIES, } + ``{*XQUANTITIES, }`` Examples -------- diff --git a/src/diffpy/utils/resampler.py b/src/diffpy/utils/resampler.py index ca93761c..3cf6790d 100644 --- a/src/diffpy/utils/resampler.py +++ b/src/diffpy/utils/resampler.py @@ -30,11 +30,11 @@ def wsinterp(x, xp, fp, left=None, right=None): Parameters ---------- - x: ndarray + x: ``ndarray`` The x values at which interpolation is computed. - xp: ndarray + xp: ``ndarray`` The array of known x values. - fp: ndarray + fp: ``ndarray`` The array of y values associated with xp. left: float If given, set fp for x < xp[0] to left. Otherwise, if left is None @@ -46,7 +46,7 @@ def wsinterp(x, xp, fp, left=None, right=None): Returns ------- - ndarray or float + ``ndarray`` or float The interpolated values at points x. Returns a single float if x is a scalar, otherwise returns a numpy.ndarray. """ @@ -91,9 +91,9 @@ def nsinterp(xp, fp, qmin=0, qmax=25, left=None, right=None): Parameters ---------- - xp: ndarray + xp: ``ndarray`` The array of known x values. - fp: ndarray + fp: ``ndarray`` The array of y values associated with xp. qmin: float The lower band limit in the frequency domain. @@ -102,7 +102,7 @@ def nsinterp(xp, fp, qmin=0, qmax=25, left=None, right=None): Returns ------- - x: ndarray + x: ``ndarray`` The Nyquist-Shannon grid computed for the given qmin and qmax. fp_at_x: ndarray The interpolated values at points x. Returns a single float if x is a @@ -139,7 +139,7 @@ def resample(r, s, dr): Returns ------- - Returns resampled (r, s). + Returns resampled ``(r, s)``. """ warnings.warn( diff --git a/src/diffpy/utils/tools.py b/src/diffpy/utils/tools.py index 63e10ba2..3a42990d 100644 --- a/src/diffpy/utils/tools.py +++ b/src/diffpy/utils/tools.py @@ -51,43 +51,46 @@ def _load_config(file_path): def get_user_info(owner_name=None, owner_email=None, owner_orcid=None): - """Get name, email, and orcid of the owner/user from various sources and + """Get name, email, and ORCID of the owner/user from various sources and return it as a metadata dictionary. - The function looks for the information in json format configuration files - with the name 'diffpyconfig.json'. These can be in the user's home - directory and in the current working directory. The information in the - config files are combined, with the local config overriding the - home- directory one. Values for owner_name, owner_email, and owner_orcid - may be passed in to the function and these override the values in the - config files. - - A template for the config file is below. Create a text file called ' - diffpyconfig.json' in your home directory and copy-paste the template - into it, editing it with your real information. - { - "owner_name": ">", - "owner_email": ">@email.com", - "owner_orcid": ">" # noqa: E501 - } + The function looks for information in JSON configuration files named + ``diffpyconfig.json``. These can be in the user's home directory and in + the current working directory. The information in the config files is + combined, with the local config overriding the home-directory one. + Values for ``owner_name``, ``owner_email``, and ``owner_orcid`` may be + passed in to the function, and these override the config files. + + A template for the config file is below. Create a text file called + ``diffpyconfig.json`` in your home directory and paste the template into + it, editing it with your real information:: + + { + "owner_name": "", + "owner_email": "@email.com", + "owner_orcid": "" # noqa: E501 + } + You may also store any other global-level information that you would like - associated with your diffraction data in this file + associated with your diffraction data in this file. Parameters ---------- - owner_name : str, optional, default is the value stored in the global or - local config file. The name of the user who will show as owner in the - metadata that is stored with the data - owner_email : str, optional, default is the value stored in the global or - local config file. The email of the user/owner - owner_orcid : str, optional, default is the value stored in the global or - local config file. The ORCID id of the user/owner + owner_name : str, ``optional`` + Default is the value stored in the global or local config file. + The name of the user stored in metadata. + owner_email : str, ``optional`` + Default is the value stored in the global or local config file. + The email address of the user/owner. + owner_orcid : str, ``optional`` + Default is the value stored in the global or local config file. + The ORCID ID of the user/owner. Returns ------- user_info : dict - The dictionary containing username, email and orcid of the user/owner - , and any other information stored in the global or local config files. + Dictionary containing username, email, ORCID, and any other + information stored in global or local config files. """ runtime_info = { "owner_name": owner_name, @@ -127,9 +130,9 @@ def check_and_build_global_config(skip_config_creation=False): Parameters ---------- - skip_config_creation : bool, optional, default is False. + skip_config_creation : bool, ``optional`` The boolean that will override the creation workflow even if no - config file exists. + config file exists. Default is False. Returns ------- @@ -190,6 +193,7 @@ def get_package_info(package_names, metadata=None): Package info stored in metadata as {'package_info': {'package_name': 'version_number'}}. + Parameters ---------- package_name : str or list The name of the package(s) to retrieve the version number for. @@ -244,11 +248,13 @@ def compute_mu_using_xraydb( The chemical formula of the material. energy : float The energy of the incident x-rays in keV. - sample_mass_density : float, optional, Default is None + sample_mass_density : float, ``optional`` The mass density of the packed powder/sample in g/cm*3. - packing_fraction : float, optional, Default is None + Default is None. + packing_fraction : float, ``optional`` The fraction of sample in the capillary (between 0 and 1). Specify either sample_mass_density or packing_fraction but not both. + Default is None. Returns ------- diff --git a/src/diffpy/utils/transforms.py b/src/diffpy/utils/transforms.py index 56eebc68..ab1d009e 100644 --- a/src/diffpy/utils/transforms.py +++ b/src/diffpy/utils/transforms.py @@ -52,7 +52,7 @@ def q_to_tth(q, wavelength): Parameters ---------- - q : ndarray + q : ``ndarray`` The 1D array of :math:`q` values numpy.array([qs]). The units of q must be reciprocal of the units of wavelength. @@ -61,7 +61,7 @@ def q_to_tth(q, wavelength): Returns ------- - tth : ndarray + tth : ``ndarray`` The 1D array of :math:`2\theta` values in degrees numpy.array([tths]). """ _validate_inputs(q, wavelength) @@ -95,7 +95,7 @@ def tth_to_q(tth, wavelength): Parameters ---------- - tth : ndarray + tth : ``ndarray`` The 1D array of :math:`2\theta` values np.array([tths]). The units of tth are expected in degrees. @@ -104,7 +104,7 @@ def tth_to_q(tth, wavelength): Returns ------- - q : ndarray + q : ``ndarray`` The 1D array of :math:`q` values np.array([qs]). The units for the q-values are the inverse of the units of the provided wavelength. @@ -129,13 +129,13 @@ def q_to_d(q): Parameters ---------- - q : ndarray + q : ``ndarray`` The 1D array of :math:`q` values np.array([qs]). The units of q must be reciprocal of the units of wavelength. Returns ------- - d : ndarray + d : ``ndarray`` The 1D array of :math:`d` values np.array([ds]). """ if 0 in q: @@ -153,7 +153,7 @@ def tth_to_d(tth, wavelength): Parameters ---------- - tth : nsarray + tth : ``nsarray`` The 1D array of :math:`2\theta` values np.array([tths]). The units of tth are expected in degrees. @@ -162,7 +162,7 @@ def tth_to_d(tth, wavelength): Returns ------- - d : nsarray + d : ``nsarray`` The 1D array of :math:`d` values np.array([ds]). """ q = tth_to_q(tth, wavelength) @@ -182,12 +182,12 @@ def d_to_q(d): Parameters ---------- - d : nsarray + d : ``nsarray`` The 1D array of :math:`d` values np.array([ds]). Returns ------- - q : nsarray + q : ``nsarray`` The 1D array of :math:`q` values np.array([qs]). The units of q must be reciprocal of the units of wavelength. """ @@ -206,7 +206,7 @@ def d_to_tth(d, wavelength): Parameters ---------- - d : nsarray + d : ``nsarray`` The 1D array of :math:`d` values np.array([ds]). wavelength : float @@ -214,7 +214,7 @@ def d_to_tth(d, wavelength): Returns ------- - tth : nsarray + tth : ``nsarray`` The 1D array of :math:`2\theta` values np.array([tths]). The units of tth are expected in degrees. """ From 086e9bf16d7fadf39fc2a97f4d2188b694de7be7 Mon Sep 17 00:00:00 2001 From: stevenhua0320 Date: Thu, 20 Nov 2025 16:46:24 -0500 Subject: [PATCH 16/77] chore: add news item. --- news/html-build.rst | 23 +++++++++++++++++++++++ 1 file changed, 23 insertions(+) create mode 100644 news/html-build.rst diff --git a/news/html-build.rst b/news/html-build.rst new file mode 100644 index 00000000..cf04edf2 --- /dev/null +++ b/news/html-build.rst @@ -0,0 +1,23 @@ +**Added:** + +* No News Added: Fix format of docs to build html + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* From 2e8d887b1133620621d4b496f4d74fb45a0269d1 Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Fri, 21 Nov 2025 16:50:41 -0500 Subject: [PATCH 17/77] deprecator decorator --- src/diffpy/utils/_deprecator.py | 78 +++++++++++++++++++++++++++++++++ 1 file changed, 78 insertions(+) create mode 100644 src/diffpy/utils/_deprecator.py diff --git a/src/diffpy/utils/_deprecator.py b/src/diffpy/utils/_deprecator.py new file mode 100644 index 00000000..1334de17 --- /dev/null +++ b/src/diffpy/utils/_deprecator.py @@ -0,0 +1,78 @@ +import functools +import warnings + +# Deprecated decorator is available for Python 3.13+, once +# Support for earlier versions is dropped, this custom implementation can be removed. +try: + from warnings import deprecated as _builtin_deprecated +except ImportError: + _builtin_deprecated = None + +def deprecated(*, alt_name=None, message=None): + """ + Marks a function or class as deprecated. + + Emits a DeprecationWarning whenever the decorated function is called + or the decorated class is instantiated. + + Parameters + ---------- + alt_name : str, optional + Name of the recommended alternative. + message : str, optional + Custom deprecation message. If None, a default message is generated. + + Returns + ------- + decorator : function + Decorator that wraps the deprecated object. + + Examples + -------- + .. code-block:: python + + from diffpy._deprecations import deprecated + + # ------------------------------ + # Deprecated function + # ------------------------------ + @deprecated(alt_name="new_function") + def old_function(x, y): + return x + y + + def new_function(x, y): + return x + y + + # Usage + old_function(1, 2) # Emits DeprecationWarning + new_function(1, 2) # No warning + + # ------------------------------ + # Deprecated class + # ------------------------------ + @deprecated(alt_name="NewAtom") + class OldAtom: + def __init__(self, symbol): + self.symbol = symbol + + # Usage + a = OldAtom("C") # Emits DeprecationWarning + atom = NewAtom("C") # No warning + """ + if _builtin_deprecated: + return _builtin_deprecated + + def decorator(obj): + name = getattr(obj, "__name__", repr(obj)) + msg = message or (f"'{name}' is deprecated. Use '{alt_name}' instead." + if alt_name else f"'{name}' is deprecated.") + + if callable(obj): + @functools.wraps(obj) + def wrapper(*args, **kwargs): + warnings.warn(msg, DeprecationWarning, stacklevel=2) + return obj(*args, **kwargs) + return wrapper + else: + raise TypeError("deprecated decorator can only be applied to functions or classes") + return decorator From 614b234383a47d3307a7b91e53e8ffe062e6515c Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Fri, 21 Nov 2025 16:51:52 -0500 Subject: [PATCH 18/77] precommit fixes --- src/diffpy/utils/_deprecator.py | 22 ++++++++++++++++------ 1 file changed, 16 insertions(+), 6 deletions(-) diff --git a/src/diffpy/utils/_deprecator.py b/src/diffpy/utils/_deprecator.py index 1334de17..099e371c 100644 --- a/src/diffpy/utils/_deprecator.py +++ b/src/diffpy/utils/_deprecator.py @@ -2,15 +2,16 @@ import warnings # Deprecated decorator is available for Python 3.13+, once -# Support for earlier versions is dropped, this custom implementation can be removed. +# Support for earlier versions is dropped, this custom +# implementation can be removed. try: from warnings import deprecated as _builtin_deprecated except ImportError: _builtin_deprecated = None + def deprecated(*, alt_name=None, message=None): - """ - Marks a function or class as deprecated. + """Marks a function or class as deprecated. Emits a DeprecationWarning whenever the decorated function is called or the decorated class is instantiated. @@ -64,15 +65,24 @@ def __init__(self, symbol): def decorator(obj): name = getattr(obj, "__name__", repr(obj)) - msg = message or (f"'{name}' is deprecated. Use '{alt_name}' instead." - if alt_name else f"'{name}' is deprecated.") + msg = message or ( + f"'{name}' is deprecated. Use '{alt_name}' instead." + if alt_name + else f"'{name}' is deprecated." + ) if callable(obj): + @functools.wraps(obj) def wrapper(*args, **kwargs): warnings.warn(msg, DeprecationWarning, stacklevel=2) return obj(*args, **kwargs) + return wrapper else: - raise TypeError("deprecated decorator can only be applied to functions or classes") + raise TypeError( + "deprecated decorator can only be applied to functions or " + "classes" + ) + return decorator From 4ec1cf22ee3202964d7ac4922b8868e91dd5fe42 Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Fri, 21 Nov 2025 16:52:38 -0500 Subject: [PATCH 19/77] news --- news/deprecator.rst | 23 +++++++++++++++++++++++ 1 file changed, 23 insertions(+) create mode 100644 news/deprecator.rst diff --git a/news/deprecator.rst b/news/deprecator.rst new file mode 100644 index 00000000..dabbfdf1 --- /dev/null +++ b/news/deprecator.rst @@ -0,0 +1,23 @@ +**Added:** + +* Add ``@deprecated`` decorator. + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* From 0728a448cc9785e4ec456810be88d1eaeaeda7e8 Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Mon, 24 Nov 2025 11:00:16 -0500 Subject: [PATCH 20/77] update deprecator to exactly match 3.13 deprecated decorator --- src/diffpy/utils/_deprecator.py | 85 +++++++++------------------------ 1 file changed, 23 insertions(+), 62 deletions(-) diff --git a/src/diffpy/utils/_deprecator.py b/src/diffpy/utils/_deprecator.py index 099e371c..55593c96 100644 --- a/src/diffpy/utils/_deprecator.py +++ b/src/diffpy/utils/_deprecator.py @@ -10,79 +10,40 @@ _builtin_deprecated = None -def deprecated(*, alt_name=None, message=None): - """Marks a function or class as deprecated. +def deprecated(message, *, category=DeprecationWarning, stacklevel=1): + """Compatibility wrapper for Python <3.13. - Emits a DeprecationWarning whenever the decorated function is called - or the decorated class is instantiated. - - Parameters - ---------- - alt_name : str, optional - Name of the recommended alternative. - message : str, optional - Custom deprecation message. If None, a default message is generated. - - Returns - ------- - decorator : function - Decorator that wraps the deprecated object. - - Examples - -------- - .. code-block:: python - - from diffpy._deprecations import deprecated - - # ------------------------------ - # Deprecated function - # ------------------------------ - @deprecated(alt_name="new_function") - def old_function(x, y): - return x + y - - def new_function(x, y): - return x + y - - # Usage - old_function(1, 2) # Emits DeprecationWarning - new_function(1, 2) # No warning - - # ------------------------------ - # Deprecated class - # ------------------------------ - @deprecated(alt_name="NewAtom") - class OldAtom: - def __init__(self, symbol): - self.symbol = symbol - - # Usage - a = OldAtom("C") # Emits DeprecationWarning - atom = NewAtom("C") # No warning + Matches the Python 3.13 warnings.deprecated API exactly. """ - if _builtin_deprecated: - return _builtin_deprecated + # If Python 3.13 implementation exists, delegate to it + if _builtin_deprecated is not None: + return _builtin_deprecated( + message, category=category, stacklevel=stacklevel + ) - def decorator(obj): - name = getattr(obj, "__name__", repr(obj)) - msg = message or ( - f"'{name}' is deprecated. Use '{alt_name}' instead." - if alt_name - else f"'{name}' is deprecated." + # Validate message type like Python 3.13 does + if not isinstance(message, str): + raise TypeError( + f"Expected an object of type str for 'message', not " + f"{type(message).__name__!r}" ) + def decorator(obj): + # Set __deprecated__ attribute (required by PEP 702) + setattr(obj, "__deprecated__", message) + + # Must support functions AND classes if callable(obj): @functools.wraps(obj) def wrapper(*args, **kwargs): - warnings.warn(msg, DeprecationWarning, stacklevel=2) + warnings.warn(message, category, stacklevel=stacklevel + 1) return obj(*args, **kwargs) return wrapper - else: - raise TypeError( - "deprecated decorator can only be applied to functions or " - "classes" - ) + + raise TypeError( + "deprecated decorator can only be applied to functions or classes" + ) return decorator From 1d936d77fc0ccb3acea09ac9047de94f0df75132 Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Mon, 24 Nov 2025 11:00:53 -0500 Subject: [PATCH 21/77] comment --- src/diffpy/utils/_deprecator.py | 6 ------ 1 file changed, 6 deletions(-) diff --git a/src/diffpy/utils/_deprecator.py b/src/diffpy/utils/_deprecator.py index 55593c96..21dffa77 100644 --- a/src/diffpy/utils/_deprecator.py +++ b/src/diffpy/utils/_deprecator.py @@ -15,13 +15,10 @@ def deprecated(message, *, category=DeprecationWarning, stacklevel=1): Matches the Python 3.13 warnings.deprecated API exactly. """ - # If Python 3.13 implementation exists, delegate to it if _builtin_deprecated is not None: return _builtin_deprecated( message, category=category, stacklevel=stacklevel ) - - # Validate message type like Python 3.13 does if not isinstance(message, str): raise TypeError( f"Expected an object of type str for 'message', not " @@ -29,10 +26,7 @@ def deprecated(message, *, category=DeprecationWarning, stacklevel=1): ) def decorator(obj): - # Set __deprecated__ attribute (required by PEP 702) setattr(obj, "__deprecated__", message) - - # Must support functions AND classes if callable(obj): @functools.wraps(obj) From a3e4a108e7e26af380cc31acd62a21df2d4e4bdd Mon Sep 17 00:00:00 2001 From: stevenhua0320 Date: Wed, 26 Nov 2025 11:00:51 -0500 Subject: [PATCH 22/77] fix: fix import to right file in examples --- docs/source/examples/parsers_example.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/source/examples/parsers_example.rst b/docs/source/examples/parsers_example.rst index 09220a3a..db97e0ed 100644 --- a/docs/source/examples/parsers_example.rst +++ b/docs/source/examples/parsers_example.rst @@ -69,7 +69,7 @@ returns an empty list. .. code-block:: python - from diffpy.utils.parsers.loaddata import serialize_data + from diffpy.utils.parsers.serialization import serialize_data file_data = serialize_data(' Date: Wed, 26 Nov 2025 11:06:49 -0500 Subject: [PATCH 23/77] chore: add news item --- news/docs-fix.rst | 23 +++++++++++++++++++++++ 1 file changed, 23 insertions(+) create mode 100644 news/docs-fix.rst diff --git a/news/docs-fix.rst b/news/docs-fix.rst new file mode 100644 index 00000000..2c81480c --- /dev/null +++ b/news/docs-fix.rst @@ -0,0 +1,23 @@ +**Added:** + +* No News Added: Fix import in examples + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* From f5e4d439790691ee21cd2e99f36063e7f8333e8f Mon Sep 17 00:00:00 2001 From: stevenhua0320 Date: Wed, 26 Nov 2025 16:27:15 -0500 Subject: [PATCH 24/77] fix: add real values into two entries --- docs/source/examples/diffraction_objects_example.rst | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/docs/source/examples/diffraction_objects_example.rst b/docs/source/examples/diffraction_objects_example.rst index 8794c719..6cc70a67 100644 --- a/docs/source/examples/diffraction_objects_example.rst +++ b/docs/source/examples/diffraction_objects_example.rst @@ -81,8 +81,9 @@ You could simply load them both as diffraction objects and plot them together on .. code-block:: python - calculated = DiffractionObject(xcalc, ycalc, "d") - measured = DiffractionObject(xmeas, ymeas, "tth", wavelength=0.717) + calculated = DiffractionObject(xcalc=[0.251436, 0.251542, 0.251647], ycalc=[-1.020020, -1.036460, -1.142070], "d") + measured = DiffractionObject(xmeas=[5.343089004093959198e-03, 5.343089004093959198e-03, 2.671544437772708711e-02], + ymeas=[3.533951950073242188e+01, 3.585629272460937500e+01, 3.611056518554687500e+01], "q", wavelength=0.717) plt.plot(calculated.on_q()[0], calculated.on_q()[1]) plt.plot(measured.on_q()[0], measured.on_q()[1]) plt.show() From e9c302e9f18d30c365d2d75a949d46f54ca5de92 Mon Sep 17 00:00:00 2001 From: stevenhua0320 Date: Wed, 26 Nov 2025 16:28:40 -0500 Subject: [PATCH 25/77] chore: add news item --- news/docs-add-data.rst | 23 +++++++++++++++++++++++ 1 file changed, 23 insertions(+) create mode 100644 news/docs-add-data.rst diff --git a/news/docs-add-data.rst b/news/docs-add-data.rst new file mode 100644 index 00000000..ad18e7a5 --- /dev/null +++ b/news/docs-add-data.rst @@ -0,0 +1,23 @@ +**Added:** + +* No News Added: Add real values into example + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* From af8c0b1a165cb56077719315d7151643fd44f9cd Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Tue, 9 Dec 2025 14:46:08 -0500 Subject: [PATCH 26/77] news --- news/deprecated_update.rst | 23 +++++++++++++++++++++++ 1 file changed, 23 insertions(+) create mode 100644 news/deprecated_update.rst diff --git a/news/deprecated_update.rst b/news/deprecated_update.rst new file mode 100644 index 00000000..27fc85d7 --- /dev/null +++ b/news/deprecated_update.rst @@ -0,0 +1,23 @@ +**Added:** + +* No news needed. + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* From d3c6e879c72fca57cbeed39ef3f09d3ac2ac225a Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Tue, 9 Dec 2025 14:49:31 -0500 Subject: [PATCH 27/77] docstring --- src/diffpy/utils/_deprecator.py | 6 ++---- 1 file changed, 2 insertions(+), 4 deletions(-) diff --git a/src/diffpy/utils/_deprecator.py b/src/diffpy/utils/_deprecator.py index 21dffa77..a3c598de 100644 --- a/src/diffpy/utils/_deprecator.py +++ b/src/diffpy/utils/_deprecator.py @@ -11,10 +11,8 @@ def deprecated(message, *, category=DeprecationWarning, stacklevel=1): - """Compatibility wrapper for Python <3.13. - - Matches the Python 3.13 warnings.deprecated API exactly. - """ + """Deprecation decorator for functions and classes that is compatible with + Python versions prior to 3.13.""" if _builtin_deprecated is not None: return _builtin_deprecated( message, category=category, stacklevel=stacklevel From 3b7b13b50420cd25f3e30559fe204ea6d603125e Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Tue, 9 Dec 2025 14:52:29 -0500 Subject: [PATCH 28/77] examples in docstring --- src/diffpy/utils/_deprecator.py | 44 ++++++++++++++++++++++++++++++++- 1 file changed, 43 insertions(+), 1 deletion(-) diff --git a/src/diffpy/utils/_deprecator.py b/src/diffpy/utils/_deprecator.py index a3c598de..91f3c0fb 100644 --- a/src/diffpy/utils/_deprecator.py +++ b/src/diffpy/utils/_deprecator.py @@ -12,7 +12,49 @@ def deprecated(message, *, category=DeprecationWarning, stacklevel=1): """Deprecation decorator for functions and classes that is compatible with - Python versions prior to 3.13.""" + Python versions prior to 3.13. + + Examples + -------- + Basic usage with a deprecated function: + + .. code-block:: python + + from diffpy._deprecations import deprecated + import warnings + + @deprecated("old_function is deprecated; use new_function instead") + def old_function(x, y): + return x + y + + def new_function(x, y): + return x + y + + old_function(1, 2) # Emits DeprecationWarning + new_function(1, 2) # No warning + + + Deprecating a class: + + .. code-block:: python + + from diffpy._deprecations import deprecated + import warnings + + warnings.simplefilter("always", DeprecationWarning) + + @deprecated("OldAtom is deprecated; use NewAtom instead") + class OldAtom: + def __init__(self, symbol): + self.symbol = symbol + + class NewAtom: + def __init__(self, symbol): + self.symbol = symbol + + a = OldAtom("C") # Emits DeprecationWarning + b = NewAtom("C") # No warning + """ if _builtin_deprecated is not None: return _builtin_deprecated( message, category=category, stacklevel=stacklevel From 804d7c3b1ee6f7de2e1e07b4b2ebc60b3d4b32b1 Mon Sep 17 00:00:00 2001 From: stevenhua0320 Date: Tue, 9 Dec 2025 16:28:30 -0500 Subject: [PATCH 29/77] fix: add instruction and corresponding files for the example --- .../examples/diffraction_objects_example.rst | 14 +- .../examples/example_data/CeO2_dspacing.xy | 2315 +++++++++++++ .../examples/example_data/CeO2_mean_q.chi | 3001 +++++++++++++++++ 3 files changed, 5325 insertions(+), 5 deletions(-) create mode 100644 docs/source/examples/example_data/CeO2_dspacing.xy create mode 100644 docs/source/examples/example_data/CeO2_mean_q.chi diff --git a/docs/source/examples/diffraction_objects_example.rst b/docs/source/examples/diffraction_objects_example.rst index 6cc70a67..14c44c01 100644 --- a/docs/source/examples/diffraction_objects_example.rst +++ b/docs/source/examples/diffraction_objects_example.rst @@ -75,15 +75,19 @@ i.e., This makes it very easy to compare a diffraction pattern that was measured or calculated on one ``xtype`` with one that was measured or calculated on another. E.g., suppose that you have a calculated powder pattern from a CIF file that was calculated on a d-spacing grid using -some software package, and -you want to know if a diffraction pattern you have measured on a Q-grid is the same material. +some software package, which you could find in the example data folder called `CeO2_dspacing.xy` and +you want to know if a diffraction pattern you have measured on a Q-grid, where the example data is also +in the example data folder called `CeO2_mean_q.chi`, is the same material. You could simply load them both as diffraction objects and plot them together on the same grid. +Here the `xcalc` is the first column in the `CeO2_dspacing.xy` and `ycalc` is the second column in the same +file. Similarly, `xmeas` corresponds to the first column in the `CeO2_mean_q.chi` and `ymeas` is the second column in +the same file. .. code-block:: python - calculated = DiffractionObject(xcalc=[0.251436, 0.251542, 0.251647], ycalc=[-1.020020, -1.036460, -1.142070], "d") - measured = DiffractionObject(xmeas=[5.343089004093959198e-03, 5.343089004093959198e-03, 2.671544437772708711e-02], - ymeas=[3.533951950073242188e+01, 3.585629272460937500e+01, 3.611056518554687500e+01], "q", wavelength=0.717) + calculated = DiffractionObject(xcalc, ycalc, "d") + measured = DiffractionObject(xmeas, + ymeas, "q", wavelength=0.1) plt.plot(calculated.on_q()[0], calculated.on_q()[1]) plt.plot(measured.on_q()[0], measured.on_q()[1]) plt.show() diff --git a/docs/source/examples/example_data/CeO2_dspacing.xy b/docs/source/examples/example_data/CeO2_dspacing.xy new file mode 100644 index 00000000..4785f90e --- /dev/null +++ b/docs/source/examples/example_data/CeO2_dspacing.xy @@ -0,0 +1,2315 @@ +7.218335 0.391564 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+3.077550575088829632e+01 4.147247009277343750e+02 +3.078506610790590869e+01 3.878192749023437500e+02 +3.079462572427042844e+01 3.687083129882812500e+02 +3.080418459975187062e+01 3.584149169921875000e+02 +3.081374273412025389e+01 3.561899414062500000e+02 +3.082330012714561462e+01 3.596179809570312500e+02 +3.083285677859802476e+01 3.629963073730468750e+02 +3.084241268824755267e+01 3.744177551269531250e+02 +3.085196785586430224e+01 3.716326904296875000e+02 +3.086152228121838093e+01 3.373220825195312500e+02 +3.087107596407991750e+01 2.990657958984375000e+02 +3.088062890421906914e+01 2.483579406738281250e+02 +3.089018110140600726e+01 1.636023254394531250e+02 +3.089973255541090325e+01 9.403746795654296875e+01 +3.090928326600396403e+01 3.087844657897949219e+01 From cdc091ab8a2240e576f5bdde2b4bcbf707b2b0ed Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Fri, 12 Dec 2025 10:47:23 -0500 Subject: [PATCH 30/77] function for deprecation print message --- src/diffpy/utils/_deprecator.py | 25 +++++++++++++++++++++++++ 1 file changed, 25 insertions(+) diff --git a/src/diffpy/utils/_deprecator.py b/src/diffpy/utils/_deprecator.py index 91f3c0fb..80b183e4 100644 --- a/src/diffpy/utils/_deprecator.py +++ b/src/diffpy/utils/_deprecator.py @@ -81,3 +81,28 @@ def wrapper(*args, **kwargs): ) return decorator + + +def deprecation_message(base, old_name, new_name, removal_version): + """Generate a deprecation message. + + Parameters + ---------- + base : str + The base module or class where the deprecated item resides. + old_name : str + The name of the deprecated item. + new_name : str + The name of the new item to use. + removal_version : str + The version when the deprecated item will be removed. + + Returns + ------- + str + A formatted deprecation message. + """ + return ( + f"'{base}.{old_name}' is deprecated and will be removed in " + f"version {removal_version}. Please use '{base}.{new_name}' instead." + ) From 8e65b06ea9e36b16e8e47e83139079b1dcac8d39 Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Fri, 12 Dec 2025 10:49:34 -0500 Subject: [PATCH 31/77] news --- news/dep-msg-helper.rst | 23 +++++++++++++++++++++++ 1 file changed, 23 insertions(+) create mode 100644 news/dep-msg-helper.rst diff --git a/news/dep-msg-helper.rst b/news/dep-msg-helper.rst new file mode 100644 index 00000000..733801e6 --- /dev/null +++ b/news/dep-msg-helper.rst @@ -0,0 +1,23 @@ +**Added:** + +* Add ``deprecation_message`` helper for printing consistent deprecation messages. + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* From e741a273fcc1ccf8dec9d6ff88721f55028204fe Mon Sep 17 00:00:00 2001 From: stevenhua0320 Date: Thu, 18 Dec 2025 12:46:16 -0500 Subject: [PATCH 32/77] scikit:recut diffpy.utils using latest scikit-package. --- .github/ISSUE_TEMPLATE/release_checklist.md | 2 +- .../workflows/build-wheel-release-upload.yml | 2 +- README.rst | 4 +- cookiecutter.json | 18 +++++++++ docs/source/index.rst | 4 +- pyproject.toml | 8 ++++ src/diffpy/utils/_deprecator.py | 4 +- src/diffpy/utils/diffraction_objects.py | 37 +++++++++++-------- src/diffpy/utils/parsers/serialization.py | 5 ++- src/diffpy/utils/resampler.py | 4 +- src/diffpy/utils/tools.py | 33 +++++++++-------- src/diffpy/utils/transforms.py | 16 +++++--- src/diffpy/utils/utils_app.py | 33 +++++++++++++++++ src/diffpy/utils/version.py | 9 +++-- src/diffpy/utils/wx/gridutils.py | 6 +-- 15 files changed, 129 insertions(+), 56 deletions(-) create mode 100644 cookiecutter.json create mode 100644 src/diffpy/utils/utils_app.py diff --git a/.github/ISSUE_TEMPLATE/release_checklist.md b/.github/ISSUE_TEMPLATE/release_checklist.md index 6107962c..56bcd015 100644 --- a/.github/ISSUE_TEMPLATE/release_checklist.md +++ b/.github/ISSUE_TEMPLATE/release_checklist.md @@ -34,7 +34,7 @@ Please let the maintainer know that all checks are done and the package is ready - [ ] Ensure that the full release has appeared on PyPI successfully. -- [ ] New package dependencies listed in `conda.txt` and `test.txt` are added to `meta.yaml` in the feedstock. +- [ ] New package dependencies listed in `conda.txt` and `tests.txt` are added to `meta.yaml` in the feedstock. - [ ] Close any open issues on the feedstock. Reach out to the maintainer if you have questions. - [ ] Tag the maintainer for conda-forge release. diff --git a/.github/workflows/build-wheel-release-upload.yml b/.github/workflows/build-wheel-release-upload.yml index 485aa356..e40144a7 100644 --- a/.github/workflows/build-wheel-release-upload.yml +++ b/.github/workflows/build-wheel-release-upload.yml @@ -7,7 +7,7 @@ on: - "*" # Trigger on all tags initially, but tag and release privilege are verified in _build-wheel-release-upload.yml jobs: - release: + build-release: uses: scikit-package/release-scripts/.github/workflows/_build-wheel-release-upload.yml@v0 with: project: diffpy.utils diff --git a/README.rst b/README.rst index cf989cdf..388598b2 100644 --- a/README.rst +++ b/README.rst @@ -25,6 +25,7 @@ :target: https://anaconda.org/conda-forge/diffpy.utils .. |PR| image:: https://img.shields.io/badge/PR-Welcome-29ab47ff + :target: https://github.com/diffpy/diffpy.utils/pulls .. |PyPI| image:: https://img.shields.io/pypi/v/diffpy.utils :target: https://pypi.org/project/diffpy.utils/ @@ -35,8 +36,7 @@ .. |Tracking| image:: https://img.shields.io/badge/issue_tracking-github-blue :target: https://github.com/diffpy/diffpy.utils/issues -diffpy.utils Package -======================================================================== +Shared utilities for diffpy packages. General utilities for analyzing diffraction data diff --git a/cookiecutter.json b/cookiecutter.json new file mode 100644 index 00000000..30db1791 --- /dev/null +++ b/cookiecutter.json @@ -0,0 +1,18 @@ +{ + "maintainer_name": "Simon Billinge", + "maintainer_email": "sb2896@columbia.edu", + "maintainer_github_username": "sbillinge", + "contributors": "Timur Davis, Chris Farrow, Pavol Juhas", + "license_holders": "The Trustees of Columbia University in the City of New York", + "project_name": "diffpy.utils", + "github_username_or_orgname": "diffpy", + "github_repo_name": "diffpy.utils", + "conda_pypi_package_dist_name": "diffpy.utils", + "package_dir_name": "diffpy.utils", + "project_short_description": "Shared utilities for diffpy packages.", + "project_keywords": "text data parsers, wx grid, diffraction objects", + "minimum_supported_python_version": "3.11", + "maximum_supported_python_version": "3.13", + "project_needs_c_code_compiled": "No", + "project_has_gui_tests": "No" +} diff --git a/docs/source/index.rst b/docs/source/index.rst index a406daa3..27359a3f 100644 --- a/docs/source/index.rst +++ b/docs/source/index.rst @@ -6,7 +6,7 @@ diffpy.utils - General utilities for analyzing diffraction data -| Software version |release|. +| Software version |release| | Last updated |today|. The diffpy.utils package provides a number of functions and classes designed to help @@ -33,7 +33,7 @@ Illustrations of when and how one would use various diffpy.utils functions. Authors ======= -diffpy.utils is developed by members of the Billinge Group at +``diffpy.utils`` is developed by members of the Billinge Group at Columbia University and at Brookhaven National Laboratory including Pavol Juhás, Christopher L. Farrow, Simon J. L. Billinge, Andrew Yang, with contributions from many Billinge Group members and diff --git a/pyproject.toml b/pyproject.toml index ef9192f4..02377e62 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -48,6 +48,9 @@ include = ["*"] # package names should match these glob patterns (["*"] by defa exclude = [] # exclude packages matching these glob patterns (empty by default) namespaces = false # to disable scanning PEP 420 namespaces (true by default) +[project.scripts] +diffpy-utils = "diffpy.utils.app:main" + [tool.setuptools.dynamic] dependencies = {file = ["requirements/pip.txt"]} @@ -56,6 +59,11 @@ exclude-file = ".codespell/ignore_lines.txt" ignore-words = ".codespell/ignore_words.txt" skip = "*.cif,*.dat" +[tool.docformatter] +recursive = true +wrap-summaries = 72 +wrap-descriptions = 72 + [tool.black] line-length = 79 include = '\.pyi?$' diff --git a/src/diffpy/utils/_deprecator.py b/src/diffpy/utils/_deprecator.py index 80b183e4..72172cae 100644 --- a/src/diffpy/utils/_deprecator.py +++ b/src/diffpy/utils/_deprecator.py @@ -11,8 +11,8 @@ def deprecated(message, *, category=DeprecationWarning, stacklevel=1): - """Deprecation decorator for functions and classes that is compatible with - Python versions prior to 3.13. + """Deprecation decorator for functions and classes that is + compatible with Python versions prior to 3.13. Examples -------- diff --git a/src/diffpy/utils/diffraction_objects.py b/src/diffpy/utils/diffraction_objects.py index 733d3705..aa58033f 100644 --- a/src/diffpy/utils/diffraction_objects.py +++ b/src/diffpy/utils/diffraction_objects.py @@ -211,8 +211,8 @@ def __eq__(self, other): return True def __add__(self, other): - """Add a scalar value or another DiffractionObject to the yarray of the - DiffractionObject. + """Add a scalar value or another DiffractionObject to the yarray + of the DiffractionObject. Parameters ---------- @@ -262,8 +262,8 @@ def __add__(self, other): __radd__ = __add__ def __sub__(self, other): - """Subtract scalar value or another DiffractionObject to the yarray of - the DiffractionObject. + """Subtract scalar value or another DiffractionObject to the + yarray of the DiffractionObject. This method behaves similarly to the `__add__` method, but performs subtraction instead of addition. For details on parameters, returns @@ -290,8 +290,8 @@ def __sub__(self, other): __rsub__ = __sub__ def __mul__(self, other): - """Multiply a scalar value or another DiffractionObject with the yarray - of this DiffractionObject. + """Multiply a scalar value or another DiffractionObject with the + yarray of this DiffractionObject. This method behaves similarly to the `__add__` method, but performs multiplication instead of addition. For details on parameters, @@ -318,8 +318,8 @@ def __mul__(self, other): __rmul__ = __mul__ def __truediv__(self, other): - """Divide the yarray of this DiffractionObject by a scalar value or - another DiffractionObject. + """Divide the yarray of this DiffractionObject by a scalar value + or another DiffractionObject. This method behaves similarly to the `__add__` method, but performs division instead of addition. For details on parameters, returns, @@ -474,7 +474,8 @@ def _get_original_array(self): return self.on_d(), "d" def on_q(self): - """Return the tuple of two 1D numpy arrays containing q and y data. + """Return the tuple of two 1D numpy arrays containing q and y + data. Returns ------- @@ -484,7 +485,8 @@ def on_q(self): return [self.all_arrays[:, 1], self.all_arrays[:, 0]] def on_tth(self): - """Return the tuple of two 1D numpy arrays containing tth and y data. + """Return the tuple of two 1D numpy arrays containing tth and y + data. Returns ------- @@ -494,7 +496,8 @@ def on_tth(self): return [self.all_arrays[:, 2], self.all_arrays[:, 0]] def on_d(self): - """Return the tuple of two 1D numpy arrays containing d and y data. + """Return the tuple of two 1D numpy arrays containing d and y + data. Returns ------- @@ -506,8 +509,8 @@ def on_d(self): def scale_to( self, target_diff_object, q=None, tth=None, d=None, offset=None ): - """Return a new diffraction object which is the current object but - rescaled in y to the target. + """Return a new diffraction object which is the current object + but rescaled in y to the target. By default, if `q`, `tth`, or `d` are not provided, scaling is based on the max intensity from each object. Otherwise, y-value in @@ -568,7 +571,8 @@ def scale_to( return scaled_do def on_xtype(self, xtype): - """Return a tuple of two 1D numpy arrays containing x and y data. + """Return a tuple of two 1D numpy arrays containing x and y + data. Parameters ---------- @@ -597,8 +601,9 @@ def on_xtype(self, xtype): raise ValueError(_xtype_wmsg(xtype)) def dump(self, filepath, xtype=None): - """Dump the xarray and yarray of the diffraction object to a two-column - file, with the associated information included in the header. + """Dump the xarray and yarray of the diffraction object to a + two-column file, with the associated information included in the + header. Parameters ---------- diff --git a/src/diffpy/utils/parsers/serialization.py b/src/diffpy/utils/parsers/serialization.py index 7531c77f..b8ed0c60 100644 --- a/src/diffpy/utils/parsers/serialization.py +++ b/src/diffpy/utils/parsers/serialization.py @@ -33,8 +33,9 @@ def serialize_data( show_path=True, serial_file=None, ): - """Serialize file data into a dictionary. Can also save dictionary into a - serial language file. Dictionary is formatted as {filename: data}. + """Serialize file data into a dictionary. Can also save dictionary + into a serial language file. Dictionary is formatted as {filename: + data}. Requires hdata and data_table (can be generated by loadData). diff --git a/src/diffpy/utils/resampler.py b/src/diffpy/utils/resampler.py index 4bf2d524..354eb37d 100644 --- a/src/diffpy/utils/resampler.py +++ b/src/diffpy/utils/resampler.py @@ -80,8 +80,8 @@ def wsinterp(x, xp, fp, left=None, right=None): def nsinterp(xp, fp, qmin=0, qmax=25, left=None, right=None): - """One-dimensional Whittaker-Shannon interpolation onto the Nyquist-Shannon - grid. + """One-dimensional Whittaker-Shannon interpolation onto the Nyquist- + Shannon grid. Takes a band-limited function fp and original grid xp and resamples fp on the NS grid. Uses the minimum number of points N required by the Nyquist diff --git a/src/diffpy/utils/tools.py b/src/diffpy/utils/tools.py index 3a42990d..d6f96174 100644 --- a/src/diffpy/utils/tools.py +++ b/src/diffpy/utils/tools.py @@ -51,8 +51,8 @@ def _load_config(file_path): def get_user_info(owner_name=None, owner_email=None, owner_orcid=None): - """Get name, email, and ORCID of the owner/user from various sources and - return it as a metadata dictionary. + """Get name, email, and ORCID of the owner/user from various sources + and return it as a metadata dictionary. The function looks for information in JSON configuration files named ``diffpyconfig.json``. These can be in the user's home directory and in @@ -109,8 +109,8 @@ def get_user_info(owner_name=None, owner_email=None, owner_orcid=None): def check_and_build_global_config(skip_config_creation=False): - """Check for a global diffpu config file in user's home directory and - creates one if it is missing. + """Check for a global diffpu config file in user's home directory + and creates one if it is missing. The file it looks for is called diffpyconfig.json. This can contain anything in json format, but minimally contains information about the @@ -234,7 +234,8 @@ def get_density_from_cloud(sample_composition, mp_token=""): def compute_mu_using_xraydb( sample_composition, energy, sample_mass_density=None, packing_fraction=None ): - """Compute the attenuation coefficient (mu) using the XrayDB database. + """Compute the attenuation coefficient (mu) using the XrayDB + database. Computes mu based on the sample composition and energy. User should provide a sample mass density or a packing fraction. @@ -287,8 +288,8 @@ def compute_mu_using_xraydb( def _top_hat(z, half_slit_width): - """Create a top-hat function, return 1.0 for values within the specified - slit width and 0 otherwise.""" + """Create a top-hat function, return 1.0 for values within the + specified slit width and 0 otherwise.""" return np.where((z >= -half_slit_width) & (z <= half_slit_width), 1.0, 0.0) @@ -319,9 +320,10 @@ def _model_function(z, diameter, z0, I0, mud, slope): def _extend_z_and_convolve(z, diameter, half_slit_width, z0, I0, mud, slope): - """Extend z values and I values for padding (so that we don't have tails in - convolution), then perform convolution (note that the convolved I values - are the same as modeled I values if slit width is close to 0)""" + """Extend z values and I values for padding (so that we don't have + tails in convolution), then perform convolution (note that the + convolved I values are the same as modeled I values if slit width is + close to 0)""" n_points = len(z) z_left_pad = np.linspace( z.min() - n_points * (z[1] - z[0]), z.min(), n_points @@ -342,8 +344,8 @@ def _extend_z_and_convolve(z, diameter, half_slit_width, z0, I0, mud, slope): def _objective_function(params, z, observed_data): """Compute the objective function for fitting a model to the - observed/experimental data by minimizing the sum of squared residuals - between the observed data and the convolved model data.""" + observed/experimental data by minimizing the sum of squared + residuals between the observed data and the convolved model data.""" diameter, half_slit_width, z0, I0, mud, slope = params convolved_model_data = _extend_z_and_convolve( z, diameter, half_slit_width, z0, I0, mud, slope @@ -353,7 +355,8 @@ def _objective_function(params, z, observed_data): def _compute_single_mud(z_data, I_data): - """Perform dual annealing optimization and extract the parameters.""" + """Perform dual annealing optimization and extract the + parameters.""" bounds = [ ( 1e-5, @@ -382,8 +385,8 @@ def _compute_single_mud(z_data, I_data): def compute_mud(filepath): - """Compute the best-fit mu*D value from a z-scan file, removing the sample - holder effect. + """Compute the best-fit mu*D value from a z-scan file, removing the + sample holder effect. This function loads z-scan data and fits it to a model that convolves a top-hat function with I = I0 * e^{-mu * l}. diff --git a/src/diffpy/utils/transforms.py b/src/diffpy/utils/transforms.py index ab1d009e..8cb07605 100644 --- a/src/diffpy/utils/transforms.py +++ b/src/diffpy/utils/transforms.py @@ -76,7 +76,8 @@ def q_to_tth(q, wavelength): def tth_to_q(tth, wavelength): - r"""Helper function to convert two-theta to q on independent variable axis. + r"""Helper function to convert two-theta to q on independent variable + axis. If wavelength is missing, returns independent variable axis as integer indexes. @@ -124,8 +125,8 @@ def tth_to_q(tth, wavelength): def q_to_d(q): - r"""Helper function to convert q to d on independent variable axis, using - :math:`d = \frac{2 \pi}{q}`. + r"""Helper function to convert q to d on independent variable axis, + using :math:`d = \frac{2 \pi}{q}`. Parameters ---------- @@ -144,7 +145,8 @@ def q_to_d(q): def tth_to_d(tth, wavelength): - r"""Helper function to convert two-theta to d on independent variable axis. + r"""Helper function to convert two-theta to d on independent variable + axis. The formula is .. math:: d = \frac{\lambda}{2 \sin\left(\frac{2\theta}{2}\right)}. @@ -178,7 +180,8 @@ def tth_to_d(tth, wavelength): def d_to_q(d): - r"""Helper function to convert q to d using :math:`d = \frac{2 \pi}{q}`. + r"""Helper function to convert q to d using :math:`d = \frac{2 + \pi}{q}`. Parameters ---------- @@ -197,7 +200,8 @@ def d_to_q(d): def d_to_tth(d, wavelength): - r"""Helper function to convert d to two-theta on independent variable axis. + r"""Helper function to convert d to two-theta on independent variable + axis. The formula is .. math:: 2\theta = 2 \arcsin\left(\frac{\lambda}{2d}\right). diff --git a/src/diffpy/utils/utils_app.py b/src/diffpy/utils/utils_app.py new file mode 100644 index 00000000..588e28c9 --- /dev/null +++ b/src/diffpy/utils/utils_app.py @@ -0,0 +1,33 @@ +import argparse + +from diffpy.utils.version import __version__ # noqa + + +def main(): + parser = argparse.ArgumentParser( + prog="diffpy.utils", + description=( + "Shared utilities for diffpy packages.\n\n" + "For more information, visit: " + "https://github.com/diffpy/diffpy.utils/" + ), + formatter_class=argparse.RawDescriptionHelpFormatter, + ) + + parser.add_argument( + "--version", + action="store_true", + help="Show the program's version number and exit", + ) + + args = parser.parse_args() + + if args.version: + print(f"diffpy.utils {__version__}") + else: + # Default behavior when no arguments are given + parser.print_help() + + +if __name__ == "__main__": + main() diff --git a/src/diffpy/utils/version.py b/src/diffpy/utils/version.py index a17ccb5c..d94610ae 100644 --- a/src/diffpy/utils/version.py +++ b/src/diffpy/utils/version.py @@ -18,8 +18,9 @@ # __all__ = ["__date__", "__git_commit__", "__timestamp__", "__version__"] # obtain version information -from importlib.metadata import version +from importlib.metadata import PackageNotFoundError, version -__version__ = version("diffpy.utils") - -# End of file +try: + __version__ = version("diffpy.utils") +except PackageNotFoundError: + __version__ = "unknown" diff --git a/src/diffpy/utils/wx/gridutils.py b/src/diffpy/utils/wx/gridutils.py index d6f2874a..d94860ca 100644 --- a/src/diffpy/utils/wx/gridutils.py +++ b/src/diffpy/utils/wx/gridutils.py @@ -146,9 +146,9 @@ def quickResizeColumns(grid, indices): def _indicesToBlocks(indices): - """Convert a list of integer indices to a list of (start, stop) tuples. The - (start, stop) tuple defines a continuous block, where the stop index is - included in the block. + """Convert a list of integer indices to a list of (start, stop) + tuples. The (start, stop) tuple defines a continuous block, where + the stop index is included in the block. Parameters ---------- From c8fbcfefb55cc29894c5a1bc90909abd0e0f6fc6 Mon Sep 17 00:00:00 2001 From: stevenhua0320 Date: Thu, 18 Dec 2025 13:07:44 -0500 Subject: [PATCH 33/77] chore: add news item --- news/scikit-package.rst | 23 +++++++++++++++++++++++ 1 file changed, 23 insertions(+) create mode 100644 news/scikit-package.rst diff --git a/news/scikit-package.rst b/news/scikit-package.rst new file mode 100644 index 00000000..9f7ee0e6 --- /dev/null +++ b/news/scikit-package.rst @@ -0,0 +1,23 @@ +**Added:** + +* No News Added: recut diffpy.utils using latest scikit-package + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* From f0d2a4dcb4e8e810d68e3715533eade8768a249b Mon Sep 17 00:00:00 2001 From: stevenhua0320 Date: Thu, 18 Dec 2025 13:09:37 -0500 Subject: [PATCH 34/77] fix: change script character to underscore --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 02377e62..9799bbf8 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -49,7 +49,7 @@ exclude = [] # exclude packages matching these glob patterns (empty by default) namespaces = false # to disable scanning PEP 420 namespaces (true by default) [project.scripts] -diffpy-utils = "diffpy.utils.app:main" +diffpy-utils = "diffpy.utils_app:main" [tool.setuptools.dynamic] dependencies = {file = ["requirements/pip.txt"]} From e6dbb3c13541b1b1d8a917793cf1693c0b8e8dbe Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Sun, 21 Dec 2025 13:25:31 -0600 Subject: [PATCH 35/77] remove packing fraction from the database mu calculation function --- src/diffpy/utils/tools.py | 39 ++++++++++----------------------------- 1 file changed, 10 insertions(+), 29 deletions(-) diff --git a/src/diffpy/utils/tools.py b/src/diffpy/utils/tools.py index d6f96174..19f8e03b 100644 --- a/src/diffpy/utils/tools.py +++ b/src/diffpy/utils/tools.py @@ -231,49 +231,30 @@ def get_density_from_cloud(sample_composition, mp_token=""): ) -def compute_mu_using_xraydb( - sample_composition, energy, sample_mass_density=None, packing_fraction=None -): +def compute_mu_using_xraydb(sample_composition, energy, sample_mass_density): """Compute the attenuation coefficient (mu) using the XrayDB database. - Computes mu based on the sample composition and energy. - User should provide a sample mass density or a packing fraction. - If neither density nor packing fraction is specified, - or if both are specified, a ValueError will be raised. - Reference: https://xraypy.github.io/XrayDB/python.html#xraydb.material_mu. + Computes mu based on the sample composition, X-ray energy, and + sample mass density. + + Reference: + https://xraypy.github.io/XrayDB/python.html#xraydb.material_mu Parameters ---------- sample_composition : str The chemical formula of the material. energy : float - The energy of the incident x-rays in keV. - sample_mass_density : float, ``optional`` - The mass density of the packed powder/sample in g/cm*3. - Default is None. - packing_fraction : float, ``optional`` - The fraction of sample in the capillary (between 0 and 1). - Specify either sample_mass_density or packing_fraction but not both. - Default is None. + The energy of the incident X-rays in keV. + sample_mass_density : float + The mass density of the sample in g/cm^3. Returns ------- mu : float - The attenuation coefficient mu in mm^{-1}. + The attenuation coefficient μ in mm⁻¹. """ - if (sample_mass_density is None and packing_fraction is None) or ( - sample_mass_density is not None and packing_fraction is not None - ): - raise ValueError( - "You must specify either sample_mass_density or packing_fraction, " - "but not both. " - "Please rerun specifying only one." - ) - if packing_fraction is not None: - sample_mass_density = ( - get_density_from_cloud(sample_composition) * packing_fraction - ) energy_eV = energy * 1000 mu = ( material_mu( From 6300e2274c9c7a49782ab5ff3bfa03a2527a039e Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Sun, 21 Dec 2025 13:26:34 -0600 Subject: [PATCH 36/77] remove the bad test --- tests/test_tools.py | 35 ----------------------------------- 1 file changed, 35 deletions(-) diff --git a/tests/test_tools.py b/tests/test_tools.py index 6be3870f..18c30fe3 100644 --- a/tests/test_tools.py +++ b/tests/test_tools.py @@ -9,7 +9,6 @@ from diffpy.utils.tools import ( _extend_z_and_convolve, check_and_build_global_config, - compute_mu_using_xraydb, compute_mud, get_package_info, get_user_info, @@ -270,40 +269,6 @@ def test_get_package_info(monkeypatch, inputs, expected): assert actual_metadata == expected -@pytest.mark.parametrize( - "inputs", - [ - # Test when the function has invalid inputs - ( # C1: Both mass density and packing fraction are provided, - # expect ValueError exception - { - "sample_composition": "SiO2", - "energy": 10, - "sample_mass_density": 2.65, - "packing_fraction": 1, - } - ), - ( # C2: None of mass density or packing fraction are provided, - # expect ValueError exception - { - "sample_composition": "SiO2", - "energy": 10, - } - ), - ], -) -def test_compute_mu_using_xraydb_bad(inputs): - with pytest.raises( - ValueError, - match=( - "You must specify either sample_mass_density or " - "packing_fraction, but not both. " - "Please rerun specifying only one." - ), - ): - compute_mu_using_xraydb(**inputs) - - def test_compute_mud(tmp_path): diameter, slit_width, z0, I0, mud, slope = 1, 0.1, 0, 1e5, 3, 0 z_data = np.linspace(-1, 1, 50) From d41a81755afe1398a577c367e21cf59b040beb00 Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Sun, 21 Dec 2025 13:28:35 -0600 Subject: [PATCH 37/77] news --- news/rm-packing-fraction.rst | 23 +++++++++++++++++++++++ 1 file changed, 23 insertions(+) create mode 100644 news/rm-packing-fraction.rst diff --git a/news/rm-packing-fraction.rst b/news/rm-packing-fraction.rst new file mode 100644 index 00000000..70bccad7 --- /dev/null +++ b/news/rm-packing-fraction.rst @@ -0,0 +1,23 @@ +**Added:** + +* + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* Removed API that calculates mu from packing fraction. + +**Fixed:** + +* + +**Security:** + +* From 7cd01f1defe2413504188802bdf2c72a2523361a Mon Sep 17 00:00:00 2001 From: Simon Billinge Date: Sat, 17 Jan 2026 13:50:38 -0500 Subject: [PATCH 38/77] deprecated: loadData to load_data, and move it --- docs/source/examples/parsers_example.rst | 24 +-- docs/source/examples/resample_example.rst | 6 +- docs/source/utilities/parsers_utility.rst | 4 +- news/depr-tests.rst | 23 +++ src/diffpy/utils/_deprecator.py | 12 +- src/diffpy/utils/parsers/loaddata.py | 15 +- src/diffpy/utils/tools.py | 180 ++++++++++++++++++++++ tests/test_loaddata.py | 75 +++++++++ tests/test_serialization.py | 20 +-- 9 files changed, 327 insertions(+), 32 deletions(-) create mode 100644 news/depr-tests.rst diff --git a/docs/source/examples/parsers_example.rst b/docs/source/examples/parsers_example.rst index db97e0ed..19e607eb 100644 --- a/docs/source/examples/parsers_example.rst +++ b/docs/source/examples/parsers_example.rst @@ -13,13 +13,13 @@ Using the parsers module, we can load file data into simple and easy-to-work-wit Our goal will be to extract the data, and the parameters listed in the header, from this file and load it into our program. -2) To get the data table, we will use the ``loadData`` function. The default behavior of this +2) To get the data table, we will use the ``load_data`` function. The default behavior of this function is to find and extract a data table from a file. .. code-block:: python - from diffpy.utils.parsers.loaddata import loadData - data_table = loadData('') + from diffpy.utils.tools import load_data + data_table = load_data('') While this will work with most datasets, on our ``data.txt`` file, we got a ``ValueError``. The reason for this is due to the comments ``$ Phase Transition Near This Temperature Range`` and ``--> Note Significant Jump in Rw <--`` @@ -27,9 +27,9 @@ embedded within the dataset. To fix this, try using the ``comments`` parameter. .. code-block:: python - data_table = loadData('', comments=['$', '-->']) + data_table = load_data('', comments=['$', '-->']) -This parameter tells ``loadData`` that any lines beginning with ``$`` and ``-->`` are just comments and +This parameter tells ``load_data`` that any lines beginning with ``$`` and ``-->`` are just comments and more entries in our data table may follow. Here are a few other parameters to test out: @@ -39,7 +39,7 @@ Here are a few other parameters to test out: .. code-block:: python - loadData('', comments=['$', '-->'], delimiter=',') + load_data('', comments=['$', '-->'], delimiter=',') returns an empty list. * ``minrows=50``: Only look for data tables with at least 50 rows. Since our data table has much less than that many @@ -47,7 +47,7 @@ returns an empty list. .. code-block:: python - loadData('', comments=['$', '-->'], minrows=50) + load_data('', comments=['$', '-->'], minrows=50) returns an empty list. * ``usecols=[0, 3]``: Only return the 0th and 3rd columns (zero-indexed) of the data table. For ``data.txt``, this @@ -55,14 +55,14 @@ returns an empty list. .. code-block:: python - loadData('', comments=['$', '-->'], usecols=[0, 3]) + load_data('', comments=['$', '-->'], usecols=[0, 3]) -3) Next, to get the header information, we can again use ``loadData``, +3) Next, to get the header information, we can again use ``load_data``, but this time with the ``headers`` parameter enabled. .. code-block:: python - hdata = loadData('', comments=['$', '-->'], headers=True) + hdata = load_data('', comments=['$', '-->'], headers=True) 4) Rather than working with separate ``data_table`` and ``hdata`` objects, it may be easier to combine them into a single dictionary. We can do so using the ``serialize_data`` function. @@ -116,8 +116,8 @@ The returned value, ``parsed_file_data``, is the dictionary we just added to ``s .. code-block:: python - data_table = loadData('') - hdata = loadData('', headers=True) + data_table = load_data('') + hdata = load_data('', headers=True) serialize_data('', hdata, data_table, serial_file='') The serial file ``serialfile.json`` should now contain two entries: ``data.txt`` and ``moredata.txt``. diff --git a/docs/source/examples/resample_example.rst b/docs/source/examples/resample_example.rst index ba28390b..5af42e73 100644 --- a/docs/source/examples/resample_example.rst +++ b/docs/source/examples/resample_example.rst @@ -16,9 +16,9 @@ given enough datapoints. .. code-block:: python - from diffpy.utils.parsers.loaddata import loadData - nickel_datatable = loadData('') - nitarget_datatable = loadData('') + from diffpy.utils.tools import load_data + nickel_datatable = load_data('') + nitarget_datatable = load_data('') Each data table has two columns: first is the grid and second is the function value. To extract the columns, we can utilize the serialize function ... diff --git a/docs/source/utilities/parsers_utility.rst b/docs/source/utilities/parsers_utility.rst index ffaf768e..954405b5 100644 --- a/docs/source/utilities/parsers_utility.rst +++ b/docs/source/utilities/parsers_utility.rst @@ -5,7 +5,7 @@ Parsers Utility The ``diffpy.utils.parsers`` module allows users to easily and robustly load file data into a Python project. -- ``loaddata.loadData()``: Find and load a data table/block from a text file. This seems to work for most datafiles +- ``loaddata.load_data()``: Find and load a data table/block from a text file. This seems to work for most datafiles including those generated by diffpy programs. Running only ``numpy.loadtxt`` will result in errors for most these files as there is often excess data or parameters stored above the data block. Users can instead choose to load all the parameters of the form `` = `` into a dictionary @@ -17,7 +17,7 @@ The ``diffpy.utils.parsers`` module allows users to easily and robustly load fil - ``serialization.deserialize_data()``: Load data from a serial file format into a Python dictionary. Currently, the only supported serial format is ``.json``. -- ``serialization.serialize_data()``: Serialize the data generated by ``loadData()`` into a serial file format. Currently, the only +- ``serialization.serialize_data()``: Serialize the data generated by ``load_data()`` into a serial file format. Currently, the only supported serial format is ``.json``. For a more in-depth tutorial for how to use these parser utilities, click :ref:`here `. diff --git a/news/depr-tests.rst b/news/depr-tests.rst new file mode 100644 index 00000000..74f7c173 --- /dev/null +++ b/news/depr-tests.rst @@ -0,0 +1,23 @@ +**Added:** + +* + +**Changed:** + +* load_data now takes a Path or a string for the file-path + +**Deprecated:** + +* diffpy.utils.parsers.loaddata.loadData replaced by diffpy.utils.tools.load_data + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* diff --git a/src/diffpy/utils/_deprecator.py b/src/diffpy/utils/_deprecator.py index 72172cae..c504604a 100644 --- a/src/diffpy/utils/_deprecator.py +++ b/src/diffpy/utils/_deprecator.py @@ -20,7 +20,7 @@ def deprecated(message, *, category=DeprecationWarning, stacklevel=1): .. code-block:: python - from diffpy._deprecations import deprecated + from diffpy.utils._deprecator import deprecated import warnings @deprecated("old_function is deprecated; use new_function instead") @@ -39,7 +39,6 @@ def new_function(x, y): .. code-block:: python from diffpy._deprecations import deprecated - import warnings warnings.simplefilter("always", DeprecationWarning) @@ -83,7 +82,9 @@ def wrapper(*args, **kwargs): return decorator -def deprecation_message(base, old_name, new_name, removal_version): +def deprecation_message( + base, old_name, new_name, removal_version, new_base=None +): """Generate a deprecation message. Parameters @@ -102,7 +103,10 @@ def deprecation_message(base, old_name, new_name, removal_version): str A formatted deprecation message. """ + if new_base is None: + new_base = base return ( f"'{base}.{old_name}' is deprecated and will be removed in " - f"version {removal_version}. Please use '{base}.{new_name}' instead." + f"version {removal_version}. Please use '{new_base}.{new_name}' " + f"instead." ) diff --git a/src/diffpy/utils/parsers/loaddata.py b/src/diffpy/utils/parsers/loaddata.py index 05d37497..7de4204e 100644 --- a/src/diffpy/utils/parsers/loaddata.py +++ b/src/diffpy/utils/parsers/loaddata.py @@ -18,8 +18,21 @@ import numpy from diffpy.utils import validators +from diffpy.utils._deprecator import deprecated, deprecation_message +base = "diffpy.utils.parsers.loaddata" +removal_version = "4.0.0" +loaddata_deprecation_msg = deprecation_message( + base, + "loadData", + "load_data", + removal_version, + new_base="diffpy.utils.tools", +) + + +@deprecated(loaddata_deprecation_msg) def loadData( filename, minrows=10, headers=False, hdel="=", hignore=None, **kwargs ): @@ -254,7 +267,7 @@ def readfp(self, fp, append=False): File details include: * File name. - * All data blocks findable by loadData. + * All data blocks findable by load_data. * Headers (if present) for each data block. (Generally the headers contain column name information). """ diff --git a/src/diffpy/utils/tools.py b/src/diffpy/utils/tools.py index 19f8e03b..4d4e19fb 100644 --- a/src/diffpy/utils/tools.py +++ b/src/diffpy/utils/tools.py @@ -8,6 +8,7 @@ from scipy.signal import convolve from xraydb import material_mu +from diffpy.utils import validators from diffpy.utils.parsers.loaddata import loadData @@ -396,3 +397,182 @@ def compute_mud(filepath): key=lambda pair: pair[1], ) return best_mud + + +def load_data( + filename, minrows=10, headers=False, hdel="=", hignore=None, **kwargs +): + """Find and load data from a text file. + + The data block is identified as the first matrix block of at least + minrows rows and constant number of columns. This seems to work for most + of the datafiles including those generated by diffpy programs. + + Parameters + ---------- + filename: Path or string + Name of the file we want to load data from. + minrows: int + Minimum number of rows in the first data block. All rows must have + the same number of floating point values. + headers: bool + when False (default), the function returns a numpy array of the data + in the data block. When True, the function instead returns a + dictionary of parameters and their corresponding values parsed from + header (information prior the data block). See hdel and hignore for + options to help with parsing header information. + hdel: str + (Only used when headers enabled.) Delimiter for parsing header + information (default '='). e.g. using default hdel, the line ' + parameter = p_value' is put into the dictionary as + {parameter: p_value}. + hignore: list + (Only used when headers enabled.) Ignore header rows beginning with + any elements in hignore. e.g. hignore=['# ', '['] causes the + following lines to be skipped: '# qmax=10', '[defaults]'. + kwargs: + Keyword arguments that are passed to numpy.loadtxt including the + following arguments below. (See numpy.loadtxt for more details.) Only + pass kwargs used by numpy.loadtxt. + + Useful kwargs + ============= + comments: str, sequence of str + The characters or list of characters used to indicate the start of a + comment (default '#'). Comment lines are ignored. + delimiter: str + Delimiter for the data in the block (default use whitespace). For + comma-separated data blocks, set delimiter to ','. + unpack: bool + Return data as a sequence of columns that allows tuple unpacking such + as x, y = load_data(FILENAME, unpack=True). Note transposing the + loaded array as load_data(FILENAME).T has the same effect. + usecols: + Zero-based index of columns to be loaded, by default use all detected + columns. The reading skips data blocks that do not have the usecols- + specified columns. + + Returns + ------- + data_block: ndarray + A numpy array containing the found data block. (This is not returned + if headers is enabled.) + hdata: dict + If headers are enabled, return a dictionary of parameters read from + the header. + """ + from numpy import array, loadtxt + + # for storing header data + hdata = {} + # determine the arguments + delimiter = kwargs.get("delimiter") + usecols = kwargs.get("usecols") + # required at least one column of floating point values + mincv = (1, 1) + # but if usecols is specified, require sufficient number of columns + # where the used columns contain floats + if usecols is not None: + hiidx = max(-min(usecols), max(usecols) + 1) + mincv = (hiidx, len(set(usecols))) + + # Check if a line consists of floats only and return their count + # Return zero if some strings cannot be converted. + def countcolumnsvalues(line): + try: + words = line.split(delimiter) + # remove trailing blank columns + while words and not words[-1].strip(): + words.pop(-1) + nc = len(words) + if usecols is not None: + nv = len([float(words[i]) for i in usecols]) + else: + nv = len([float(w) for w in words]) + except (IndexError, ValueError): + nc = nv = 0 + return nc, nv + + # Check if file exists before trying to open + filename = Path(filename) + if not filename.is_file(): + raise IOError( + ( + f"File {str(filename)} cannot be found. " + "Please rerun the program specifying a valid filename." + ) + ) + + # make sure fid gets cleaned up + with open(filename, "rb") as fid: + # search for the start of datablock + start = ncvblock = None + fpos = (0, 0) + nrows = 0 + for line in fid: + # decode line + dline = line.decode() + # find header information if requested + if headers: + hpair = dline.split(hdel) + flag = True + # ensure number of non-blank arguments is two + if len(hpair) != 2: + flag = False + else: + # ignore if an argument is blank + hpair[0] = hpair[0].strip() # name of data entry + hpair[1] = hpair[1].strip() # value of entry + if not hpair[0] or not hpair[1]: + flag = False + else: + # check if row has an ignore tag + if hignore is not None: + for tag in hignore: + taglen = len(tag) + if ( + len(hpair[0]) >= taglen + and hpair[0][:taglen] == tag + ): + flag = False + # add header data + if flag: + name = hpair[0] + value = hpair[1] + # check if data value should be stored as float + if validators.is_number(hpair[1]): + value = float(hpair[1]) + hdata.update({name: value}) + # continue search for the start of datablock + fpos = (fpos[1], fpos[1] + len(line)) + line = dline + ncv = countcolumnsvalues(line) + if ncv < mincv: + start = None + continue + # ncv is acceptable here, require the same number of columns + # throughout the datablock + if start is None or ncv != ncvblock: + ncvblock = ncv + nrows = 0 + start = fpos[0] + nrows += 1 + # block was found here! + if nrows >= minrows: + break + + # Return header data if requested + if headers: + return hdata # Return, so do not proceed to reading datablock + + # Return an empty array when no data found. + # loadtxt would otherwise raise an exception on loading from EOF. + if start is None: + data_block = array([], dtype=float) + else: + fid.seek(start) + # always use usecols argument so that loadtxt does not crash + # in case of trailing delimiters. + kwargs.setdefault("usecols", list(range(ncvblock[0]))) + data_block = loadtxt(fid, **kwargs) + return data_block diff --git a/tests/test_loaddata.py b/tests/test_loaddata.py index 82d947ee..95ac009f 100644 --- a/tests/test_loaddata.py +++ b/tests/test_loaddata.py @@ -6,6 +6,7 @@ import pytest from diffpy.utils.parsers.loaddata import loadData +from diffpy.utils.tools import load_data def test_loadData_default(datafile): @@ -80,3 +81,77 @@ def test_loadData_headers(datafile): loaddatawithheaders, headers=True, hdel=delimiter, hignore=hignore ) assert hdata == expected + + +def test_load_data_default(datafile): + """Check load_data() with default options.""" + loaddata01 = datafile("loaddata01.txt") + d2c = np.array([[3, 31], [4, 32], [5, 33]]) + + with pytest.raises(IOError) as err: + load_data("doesnotexist.txt") + assert str(err.value) == ( + "File doesnotexist.txt cannot be found. " + "Please rerun the program specifying a valid filename." + ) + + # The default minrows=10 makes it read from the third line + d = load_data(loaddata01) + assert np.array_equal(d2c, d) + + # The usecols=(0, 1) would make it read from the third line + d = load_data(loaddata01, minrows=1, usecols=(0, 1)) + assert np.array_equal(d2c, d) + + # Check the effect of usecols effect + d = load_data(loaddata01, usecols=(0,)) + assert np.array_equal(d2c[:, 0], d) + + d = load_data(loaddata01, usecols=(1,)) + assert np.array_equal(d2c[:, 1], d) + + +def test_load_data_1column(datafile): + """Check loading of one-column data.""" + loaddata01 = datafile("loaddata01.txt") + d1c = np.arange(1, 6) + + # Assertions using pytest's assert + d = load_data(loaddata01, usecols=[0], minrows=1) + assert np.array_equal(d1c, d) + + d = load_data(loaddata01, usecols=[0], minrows=2) + assert np.array_equal(d1c, d) + + d = load_data(loaddata01, usecols=[0], minrows=3) + assert not np.array_equal(d1c, d) + + +def test_load_data_headers(datafile): + """Check loadData() with headers options enabled.""" + expected = { + "wavelength": 0.1, + "dataformat": "Qnm", + "inputfile": "darkSub_rh20_C_01.chi", + "mode": "xray", + "bgscale": 1.2998929285, + "composition": "0.800.20", + "outputtype": "gr", + "qmaxinst": 25.0, + "qmin": 0.1, + "qmax": 25.0, + "rmax": "100.0r", + "rmin": "0.0r", + "rstep": "0.01r", + "rpoly": "0.9r", + } + + loaddatawithheaders = datafile("loaddatawithheaders.txt") + hignore = ["# ", "// ", "["] # ignore lines beginning with these strings + delimiter = ": " # what our data should be separated by + + # Load data with headers + hdata = load_data( + loaddatawithheaders, headers=True, hdel=delimiter, hignore=hignore + ) + assert hdata == expected diff --git a/tests/test_serialization.py b/tests/test_serialization.py index 049d325c..33adb4ee 100644 --- a/tests/test_serialization.py +++ b/tests/test_serialization.py @@ -7,7 +7,7 @@ ImproperSizeError, UnsupportedTypeError, ) -from diffpy.utils.parsers.loaddata import loadData +from diffpy.utils.parsers.loaddata import load_data from diffpy.utils.parsers.serialization import deserialize_data, serialize_data @@ -21,9 +21,9 @@ def test_load_multiple(tmp_path, datafile): generated_data = None for headerfile in tlm_list: - # gather data using loadData - hdata = loadData(headerfile, headers=True) - data_table = loadData(headerfile) + # gather data using load_data + hdata = load_data(headerfile, headers=True) + data_table = load_data(headerfile) # check path extraction generated_data = serialize_data( @@ -60,8 +60,8 @@ def test_exceptions(datafile): loadfile = datafile("loadfile.txt") warningfile = datafile("generatewarnings.txt") nodt = datafile("loaddatawithheaders.txt") - hdata = loadData(loadfile, headers=True) - data_table = loadData(loadfile) + hdata = load_data(loadfile, headers=True) + data_table = load_data(loadfile) # improper file types with pytest.raises(UnsupportedTypeError): @@ -123,15 +123,15 @@ def test_exceptions(datafile): assert numpy.allclose(r_extract[data_name]["r"], r_list) assert numpy.allclose(gr_extract[data_name]["gr"], gr_list) # no datatable - nodt_hdata = loadData(nodt, headers=True) - nodt_dt = loadData(nodt) + nodt_hdata = load_data(nodt, headers=True) + nodt_dt = load_data(nodt) no_dt = serialize_data(nodt, nodt_hdata, nodt_dt, show_path=False) nodt_data_name = list(no_dt.keys())[0] assert numpy.allclose(no_dt[nodt_data_name]["data table"], nodt_dt) # ensure user is warned when columns are overwritten - hdata = loadData(warningfile, headers=True) - data_table = loadData(warningfile) + hdata = load_data(warningfile, headers=True) + data_table = load_data(warningfile) with pytest.warns(RuntimeWarning) as record: serialize_data( warningfile, From 0b46822b2c7b4fb721b9976c8c121cb11d1e3560 Mon Sep 17 00:00:00 2001 From: Simon Billinge Date: Sat, 17 Jan 2026 14:06:34 -0500 Subject: [PATCH 39/77] fix: bad imports so tests pass --- src/diffpy/utils/parsers/serialization.py | 2 +- src/diffpy/utils/tools.py | 3 +-- tests/test_serialization.py | 2 +- 3 files changed, 3 insertions(+), 4 deletions(-) diff --git a/src/diffpy/utils/parsers/serialization.py b/src/diffpy/utils/parsers/serialization.py index b8ed0c60..5acbbe41 100644 --- a/src/diffpy/utils/parsers/serialization.py +++ b/src/diffpy/utils/parsers/serialization.py @@ -37,7 +37,7 @@ def serialize_data( into a serial language file. Dictionary is formatted as {filename: data}. - Requires hdata and data_table (can be generated by loadData). + Requires hdata and data_table (can be generated by load_data). Parameters ---------- diff --git a/src/diffpy/utils/tools.py b/src/diffpy/utils/tools.py index 4d4e19fb..94611a96 100644 --- a/src/diffpy/utils/tools.py +++ b/src/diffpy/utils/tools.py @@ -9,7 +9,6 @@ from xraydb import material_mu from diffpy.utils import validators -from diffpy.utils.parsers.loaddata import loadData def _stringify(string_value): @@ -391,7 +390,7 @@ def compute_mud(filepath): mu*D : float The best-fit mu*D value. """ - z_data, I_data = loadData(filepath, unpack=True) + z_data, I_data = load_data(filepath, unpack=True) best_mud, _ = min( (_compute_single_mud(z_data, I_data) for _ in range(20)), key=lambda pair: pair[1], diff --git a/tests/test_serialization.py b/tests/test_serialization.py index 33adb4ee..e5bc8e1d 100644 --- a/tests/test_serialization.py +++ b/tests/test_serialization.py @@ -7,8 +7,8 @@ ImproperSizeError, UnsupportedTypeError, ) -from diffpy.utils.parsers.loaddata import load_data from diffpy.utils.parsers.serialization import deserialize_data, serialize_data +from diffpy.utils.tools import load_data def test_load_multiple(tmp_path, datafile): From 4a1ee184a07be3642d37b7655e7016114435fec2 Mon Sep 17 00:00:00 2001 From: Simon Billinge Date: Sun, 18 Jan 2026 08:25:25 -0500 Subject: [PATCH 40/77] change: change structure so load_data is back in parsers --- src/diffpy/utils/parsers/__init__.py | 10 +- src/diffpy/utils/parsers/loaddata.py | 351 ++++++++++++++------------- src/diffpy/utils/tools.py | 181 +------------- tests/test_loaddata.py | 2 +- tests/test_serialization.py | 2 +- 5 files changed, 191 insertions(+), 355 deletions(-) diff --git a/src/diffpy/utils/parsers/__init__.py b/src/diffpy/utils/parsers/__init__.py index a0278e27..956f2e6d 100644 --- a/src/diffpy/utils/parsers/__init__.py +++ b/src/diffpy/utils/parsers/__init__.py @@ -6,10 +6,18 @@ # (c) 2010 The Trustees of Columbia University # in the City of New York. All rights reserved. # -# File coded by: Chris Farrow +# File coded by: Simon Billinge # # See AUTHORS.txt for a list of people who contributed. # See LICENSE_DANSE.txt for license information. # ############################################################################## """Various utilities related to data parsing and manipulation.""" + +# this allows load_data to be imported from diffpy.utils.parsers +# it is needed during deprecation of the old loadData structure +# when we remove loadData we can move all the parser functionality +# a parsers.py module (like tools.py) and remove this if we want +from .loaddata import load_data + +__all__ = ["load_data"] diff --git a/src/diffpy/utils/parsers/loaddata.py b/src/diffpy/utils/parsers/loaddata.py index 7de4204e..e48090e2 100644 --- a/src/diffpy/utils/parsers/loaddata.py +++ b/src/diffpy/utils/parsers/loaddata.py @@ -13,7 +13,7 @@ # ############################################################################## -import os +from pathlib import Path import numpy @@ -35,6 +35,178 @@ @deprecated(loaddata_deprecation_msg) def loadData( filename, minrows=10, headers=False, hdel="=", hignore=None, **kwargs +): + return load_data(filename, minrows, headers, hdel, hignore, **kwargs) + + +class TextDataLoader(object): + """Smart loading of a text data with possibly multiple datasets. + + Parameters + ---------- + minrows: int + Minimum number of rows in the first data block. (Default 10.) + usecols: tuple + Which columns in our dataset to use. Ignores all other columns. If + None (default), use all columns. + skiprows + Rows in dataset to skip. (Currently not functional.) + """ + + def __init__(self, minrows=10, usecols=None, skiprows=None): + if minrows is not None: + self.minrows = minrows + if usecols is not None: + self.usecols = tuple(usecols) + # FIXME: implement usage in _findDataBlocks + if skiprows is not None: + self.skiprows = skiprows + # data items + self._reset() + return + + def _reset(self): + self.filename = "" + self.headers = [] + self.datasets = [] + self._resetvars() + return + + def _resetvars(self): + self._filename = "" + self._lines = None + self._splitlines = None + self._words = None + self._linerecs = None + self._wordrecs = None + return + + def read(self, filename): + """Open a file and run readfp. + + Use if file is not already open for read byte. + """ + with open(filename, "rb") as fp: + self.readfp(fp) + return + + def readfp(self, fp, append=False): + """Get file details. + + File details include: + * File name. + * All data blocks findable by load_data. + * Headers (if present) for each data block. (Generally the headers + contain column name information). + """ + self._reset() + # try to read lines from fp first + self._lines = fp.readlines() + # and if good, assign filename + self.filename = getattr(fp, "name", "") + self._words = "".join(self._lines).split() + self._splitlines = [line.split() for line in self._lines] + self._findDataBlocks() + return + + def _findDataBlocks(self): + mincols = 1 + if self.usecols is not None and len(self.usecols): + mincols = max(mincols, max(self.usecols) + 1) + mincols = max(mincols, abs(min(self.usecols))) + nlines = len(self._lines) + nwords = len(self._words) + # idx - line index, nw0, nw1 - index of the first and last word, + # nf - number of words, ok - has data + self._linerecs = numpy.recarray( + (nlines,), + dtype=[ + ("idx", int), + ("nw0", int), + ("nw1", int), + ("nf", int), + ("ok", bool), + ], + ) + lr = self._linerecs + lr.idx = numpy.arange(nlines) + lr.nf = [len(sl) for sl in self._splitlines] + lr.nw1 = lr.nf.cumsum() + lr.nw0 = lr.nw1 - lr.nf + lr.ok = True + # word records + lw = self._wordrecs = numpy.recarray( + (nwords,), + dtype=[ + ("idx", int), + ("line", int), + ("col", int), + ("ok", bool), + ("value", float), + ], + ) + lw.idx = numpy.arange(nwords) + n1 = numpy.zeros(nwords, dtype=bool) + n1[lr.nw1[:-1]] = True + lw.line = n1.cumsum() + lw.col = lw.idx - lr.nw0[lw.line] + lw.ok = True + values = nwords * [0.0] + for i, w in enumerate(self._words): + try: + values[i] = float(w) + except ValueError: + lw.ok[i] = False + # prune lines that have a non-float values: + lw.values = values + if self.usecols is None: + badlines = lw.line[~lw.ok] + lr.ok[badlines] = False + else: + for col in self.usecols: + badlines = lw.line[(lw.col == col) & ~lw.ok] + lr.ok[badlines] = False + lr1 = lr[lr.nf >= mincols] + okb = numpy.r_[lr1.ok[:1], lr1.ok[1:] & ~lr1.ok[:-1], False] + oke = numpy.r_[False, ~lr1.ok[1:] & lr1.ok[:-1], lr1.ok[-1:]] + blockb = numpy.r_[True, lr1.nf[1:] != lr1.nf[:-1], False] + blocke = numpy.r_[False, blockb[1:-1], True] + beg = numpy.nonzero(okb | blockb)[0] + end = numpy.nonzero(oke | blocke)[0] + rowcounts = end - beg + assert not numpy.any(rowcounts < 0) + goodrows = rowcounts >= self.minrows + begend = numpy.transpose([beg, end - 1])[goodrows] + hbeg = 0 + for dbeg, dend in begend: + bb1 = lr1[dbeg] + ee1 = lr1[dend] + hend = bb1.idx + header = "".join(self._lines[hbeg:hend]) + hbeg = ee1.idx + 1 + if self.usecols is None: + data = numpy.reshape(lw.value[bb1.nw0 : ee1.nw1], (-1, bb1.nf)) + else: + tdata = numpy.empty( + (len(self.usecols), dend - dbeg), dtype=float + ) + for j, trow in zip(self.usecols, tdata): + j %= bb1.nf + trow[:] = lw.value[bb1.nw0 + j : ee1.nw1 : bb1.nf] + data = tdata.transpose() + self.headers.append(header) + self.datasets.append(data) + # finish reading to a last header and empty dataset + if hbeg < len(self._lines): + header = "".join(self._lines[hbeg:]) + data = numpy.empty(0, dtype=float) + self.headers.append(header) + self.datasets.append(data) + return + + +def load_data( + filename, minrows=10, headers=False, hdel="=", hignore=None, **kwargs ): """Find and load data from a text file. @@ -44,7 +216,7 @@ def loadData( Parameters ---------- - filename + filename: Path or string Name of the file we want to load data from. minrows: int Minimum number of rows in the first data block. All rows must have @@ -79,8 +251,8 @@ def loadData( comma-separated data blocks, set delimiter to ','. unpack: bool Return data as a sequence of columns that allows tuple unpacking such - as x, y = loadData(FILENAME, unpack=True). Note transposing the - loaded array as loadData(FILENAME).T has the same effect. + as x, y = load_data(FILENAME, unpack=True). Note transposing the + loaded array as load_data(FILENAME).T has the same effect. usecols: Zero-based index of columns to be loaded, by default use all detected columns. The reading skips data blocks that do not have the usecols- @@ -128,10 +300,11 @@ def countcolumnsvalues(line): return nc, nv # Check if file exists before trying to open - if not os.path.exists(filename): + filename = Path(filename) + if not filename.is_file(): raise IOError( ( - f"File {filename} cannot be found. " + f"File {str(filename)} cannot be found. " "Please rerun the program specifying a valid filename." ) ) @@ -209,169 +382,3 @@ def countcolumnsvalues(line): kwargs.setdefault("usecols", list(range(ncvblock[0]))) data_block = loadtxt(fid, **kwargs) return data_block - - -class TextDataLoader(object): - """Smart loading of a text data with possibly multiple datasets. - - Parameters - ---------- - minrows: int - Minimum number of rows in the first data block. (Default 10.) - usecols: tuple - Which columns in our dataset to use. Ignores all other columns. If - None (default), use all columns. - skiprows - Rows in dataset to skip. (Currently not functional.) - """ - - def __init__(self, minrows=10, usecols=None, skiprows=None): - if minrows is not None: - self.minrows = minrows - if usecols is not None: - self.usecols = tuple(usecols) - # FIXME: implement usage in _findDataBlocks - if skiprows is not None: - self.skiprows = skiprows - # data items - self._reset() - return - - def _reset(self): - self.filename = "" - self.headers = [] - self.datasets = [] - self._resetvars() - return - - def _resetvars(self): - self._filename = "" - self._lines = None - self._splitlines = None - self._words = None - self._linerecs = None - self._wordrecs = None - return - - def read(self, filename): - """Open a file and run readfp. - - Use if file is not already open for read byte. - """ - with open(filename, "rb") as fp: - self.readfp(fp) - return - - def readfp(self, fp, append=False): - """Get file details. - - File details include: - * File name. - * All data blocks findable by load_data. - * Headers (if present) for each data block. (Generally the headers - contain column name information). - """ - self._reset() - # try to read lines from fp first - self._lines = fp.readlines() - # and if good, assign filename - self.filename = getattr(fp, "name", "") - self._words = "".join(self._lines).split() - self._splitlines = [line.split() for line in self._lines] - self._findDataBlocks() - return - - def _findDataBlocks(self): - mincols = 1 - if self.usecols is not None and len(self.usecols): - mincols = max(mincols, max(self.usecols) + 1) - mincols = max(mincols, abs(min(self.usecols))) - nlines = len(self._lines) - nwords = len(self._words) - # idx - line index, nw0, nw1 - index of the first and last word, - # nf - number of words, ok - has data - self._linerecs = numpy.recarray( - (nlines,), - dtype=[ - ("idx", int), - ("nw0", int), - ("nw1", int), - ("nf", int), - ("ok", bool), - ], - ) - lr = self._linerecs - lr.idx = numpy.arange(nlines) - lr.nf = [len(sl) for sl in self._splitlines] - lr.nw1 = lr.nf.cumsum() - lr.nw0 = lr.nw1 - lr.nf - lr.ok = True - # word records - lw = self._wordrecs = numpy.recarray( - (nwords,), - dtype=[ - ("idx", int), - ("line", int), - ("col", int), - ("ok", bool), - ("value", float), - ], - ) - lw.idx = numpy.arange(nwords) - n1 = numpy.zeros(nwords, dtype=bool) - n1[lr.nw1[:-1]] = True - lw.line = n1.cumsum() - lw.col = lw.idx - lr.nw0[lw.line] - lw.ok = True - values = nwords * [0.0] - for i, w in enumerate(self._words): - try: - values[i] = float(w) - except ValueError: - lw.ok[i] = False - # prune lines that have a non-float values: - lw.values = values - if self.usecols is None: - badlines = lw.line[~lw.ok] - lr.ok[badlines] = False - else: - for col in self.usecols: - badlines = lw.line[(lw.col == col) & ~lw.ok] - lr.ok[badlines] = False - lr1 = lr[lr.nf >= mincols] - okb = numpy.r_[lr1.ok[:1], lr1.ok[1:] & ~lr1.ok[:-1], False] - oke = numpy.r_[False, ~lr1.ok[1:] & lr1.ok[:-1], lr1.ok[-1:]] - blockb = numpy.r_[True, lr1.nf[1:] != lr1.nf[:-1], False] - blocke = numpy.r_[False, blockb[1:-1], True] - beg = numpy.nonzero(okb | blockb)[0] - end = numpy.nonzero(oke | blocke)[0] - rowcounts = end - beg - assert not numpy.any(rowcounts < 0) - goodrows = rowcounts >= self.minrows - begend = numpy.transpose([beg, end - 1])[goodrows] - hbeg = 0 - for dbeg, dend in begend: - bb1 = lr1[dbeg] - ee1 = lr1[dend] - hend = bb1.idx - header = "".join(self._lines[hbeg:hend]) - hbeg = ee1.idx + 1 - if self.usecols is None: - data = numpy.reshape(lw.value[bb1.nw0 : ee1.nw1], (-1, bb1.nf)) - else: - tdata = numpy.empty( - (len(self.usecols), dend - dbeg), dtype=float - ) - for j, trow in zip(self.usecols, tdata): - j %= bb1.nf - trow[:] = lw.value[bb1.nw0 + j : ee1.nw1 : bb1.nf] - data = tdata.transpose() - self.headers.append(header) - self.datasets.append(data) - # finish reading to a last header and empty dataset - if hbeg < len(self._lines): - header = "".join(self._lines[hbeg:]) - data = numpy.empty(0, dtype=float) - self.headers.append(header) - self.datasets.append(data) - return diff --git a/src/diffpy/utils/tools.py b/src/diffpy/utils/tools.py index 94611a96..42e43bc8 100644 --- a/src/diffpy/utils/tools.py +++ b/src/diffpy/utils/tools.py @@ -8,7 +8,7 @@ from scipy.signal import convolve from xraydb import material_mu -from diffpy.utils import validators +from diffpy.utils.parsers import load_data def _stringify(string_value): @@ -396,182 +396,3 @@ def compute_mud(filepath): key=lambda pair: pair[1], ) return best_mud - - -def load_data( - filename, minrows=10, headers=False, hdel="=", hignore=None, **kwargs -): - """Find and load data from a text file. - - The data block is identified as the first matrix block of at least - minrows rows and constant number of columns. This seems to work for most - of the datafiles including those generated by diffpy programs. - - Parameters - ---------- - filename: Path or string - Name of the file we want to load data from. - minrows: int - Minimum number of rows in the first data block. All rows must have - the same number of floating point values. - headers: bool - when False (default), the function returns a numpy array of the data - in the data block. When True, the function instead returns a - dictionary of parameters and their corresponding values parsed from - header (information prior the data block). See hdel and hignore for - options to help with parsing header information. - hdel: str - (Only used when headers enabled.) Delimiter for parsing header - information (default '='). e.g. using default hdel, the line ' - parameter = p_value' is put into the dictionary as - {parameter: p_value}. - hignore: list - (Only used when headers enabled.) Ignore header rows beginning with - any elements in hignore. e.g. hignore=['# ', '['] causes the - following lines to be skipped: '# qmax=10', '[defaults]'. - kwargs: - Keyword arguments that are passed to numpy.loadtxt including the - following arguments below. (See numpy.loadtxt for more details.) Only - pass kwargs used by numpy.loadtxt. - - Useful kwargs - ============= - comments: str, sequence of str - The characters or list of characters used to indicate the start of a - comment (default '#'). Comment lines are ignored. - delimiter: str - Delimiter for the data in the block (default use whitespace). For - comma-separated data blocks, set delimiter to ','. - unpack: bool - Return data as a sequence of columns that allows tuple unpacking such - as x, y = load_data(FILENAME, unpack=True). Note transposing the - loaded array as load_data(FILENAME).T has the same effect. - usecols: - Zero-based index of columns to be loaded, by default use all detected - columns. The reading skips data blocks that do not have the usecols- - specified columns. - - Returns - ------- - data_block: ndarray - A numpy array containing the found data block. (This is not returned - if headers is enabled.) - hdata: dict - If headers are enabled, return a dictionary of parameters read from - the header. - """ - from numpy import array, loadtxt - - # for storing header data - hdata = {} - # determine the arguments - delimiter = kwargs.get("delimiter") - usecols = kwargs.get("usecols") - # required at least one column of floating point values - mincv = (1, 1) - # but if usecols is specified, require sufficient number of columns - # where the used columns contain floats - if usecols is not None: - hiidx = max(-min(usecols), max(usecols) + 1) - mincv = (hiidx, len(set(usecols))) - - # Check if a line consists of floats only and return their count - # Return zero if some strings cannot be converted. - def countcolumnsvalues(line): - try: - words = line.split(delimiter) - # remove trailing blank columns - while words and not words[-1].strip(): - words.pop(-1) - nc = len(words) - if usecols is not None: - nv = len([float(words[i]) for i in usecols]) - else: - nv = len([float(w) for w in words]) - except (IndexError, ValueError): - nc = nv = 0 - return nc, nv - - # Check if file exists before trying to open - filename = Path(filename) - if not filename.is_file(): - raise IOError( - ( - f"File {str(filename)} cannot be found. " - "Please rerun the program specifying a valid filename." - ) - ) - - # make sure fid gets cleaned up - with open(filename, "rb") as fid: - # search for the start of datablock - start = ncvblock = None - fpos = (0, 0) - nrows = 0 - for line in fid: - # decode line - dline = line.decode() - # find header information if requested - if headers: - hpair = dline.split(hdel) - flag = True - # ensure number of non-blank arguments is two - if len(hpair) != 2: - flag = False - else: - # ignore if an argument is blank - hpair[0] = hpair[0].strip() # name of data entry - hpair[1] = hpair[1].strip() # value of entry - if not hpair[0] or not hpair[1]: - flag = False - else: - # check if row has an ignore tag - if hignore is not None: - for tag in hignore: - taglen = len(tag) - if ( - len(hpair[0]) >= taglen - and hpair[0][:taglen] == tag - ): - flag = False - # add header data - if flag: - name = hpair[0] - value = hpair[1] - # check if data value should be stored as float - if validators.is_number(hpair[1]): - value = float(hpair[1]) - hdata.update({name: value}) - # continue search for the start of datablock - fpos = (fpos[1], fpos[1] + len(line)) - line = dline - ncv = countcolumnsvalues(line) - if ncv < mincv: - start = None - continue - # ncv is acceptable here, require the same number of columns - # throughout the datablock - if start is None or ncv != ncvblock: - ncvblock = ncv - nrows = 0 - start = fpos[0] - nrows += 1 - # block was found here! - if nrows >= minrows: - break - - # Return header data if requested - if headers: - return hdata # Return, so do not proceed to reading datablock - - # Return an empty array when no data found. - # loadtxt would otherwise raise an exception on loading from EOF. - if start is None: - data_block = array([], dtype=float) - else: - fid.seek(start) - # always use usecols argument so that loadtxt does not crash - # in case of trailing delimiters. - kwargs.setdefault("usecols", list(range(ncvblock[0]))) - data_block = loadtxt(fid, **kwargs) - return data_block diff --git a/tests/test_loaddata.py b/tests/test_loaddata.py index 95ac009f..92c53571 100644 --- a/tests/test_loaddata.py +++ b/tests/test_loaddata.py @@ -5,8 +5,8 @@ import numpy as np import pytest +from diffpy.utils.parsers import load_data from diffpy.utils.parsers.loaddata import loadData -from diffpy.utils.tools import load_data def test_loadData_default(datafile): diff --git a/tests/test_serialization.py b/tests/test_serialization.py index e5bc8e1d..eeab5307 100644 --- a/tests/test_serialization.py +++ b/tests/test_serialization.py @@ -3,12 +3,12 @@ import numpy import pytest +from diffpy.utils.parsers import load_data from diffpy.utils.parsers.custom_exceptions import ( ImproperSizeError, UnsupportedTypeError, ) from diffpy.utils.parsers.serialization import deserialize_data, serialize_data -from diffpy.utils.tools import load_data def test_load_multiple(tmp_path, datafile): From 8d11075c07d46594572da1c7ed2d20918f5a12ea Mon Sep 17 00:00:00 2001 From: Simon Billinge Date: Sun, 18 Jan 2026 08:46:37 -0500 Subject: [PATCH 41/77] docs: change docstring so API docs are correctly updated --- src/diffpy/utils/_deprecator.py | 7 +++++++ src/diffpy/utils/parsers/loaddata.py | 5 +++++ 2 files changed, 12 insertions(+) diff --git a/src/diffpy/utils/_deprecator.py b/src/diffpy/utils/_deprecator.py index c504604a..8cc50cd7 100644 --- a/src/diffpy/utils/_deprecator.py +++ b/src/diffpy/utils/_deprecator.py @@ -110,3 +110,10 @@ def deprecation_message( f"version {removal_version}. Please use '{new_base}.{new_name}' " f"instead." ) + + +_DEPRECATION_DOCSTRING_TEMPLATE = ( + "This function has been deprecated and will be " + "removed in version {removal_version}. Please use" + "{new_base}.{new_name} instead." +) diff --git a/src/diffpy/utils/parsers/loaddata.py b/src/diffpy/utils/parsers/loaddata.py index e48090e2..da422058 100644 --- a/src/diffpy/utils/parsers/loaddata.py +++ b/src/diffpy/utils/parsers/loaddata.py @@ -36,6 +36,11 @@ def loadData( filename, minrows=10, headers=False, hdel="=", hignore=None, **kwargs ): + """This function has been deprecated and will be removed in version + 4.0.0. + + Please use diffpy.utils.parsers.load_data instead. + """ return load_data(filename, minrows, headers, hdel, hignore, **kwargs) From 34bfb90816314d9da2bd306427ddb13eff0be48a Mon Sep 17 00:00:00 2001 From: Simon Billinge Date: Sun, 18 Jan 2026 09:03:02 -0500 Subject: [PATCH 42/77] docs; fix typos in examples text that had load_data in tools --- docs/source/examples/parsers_example.rst | 2 +- docs/source/examples/resample_example.rst | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/docs/source/examples/parsers_example.rst b/docs/source/examples/parsers_example.rst index 19e607eb..747d0c4f 100644 --- a/docs/source/examples/parsers_example.rst +++ b/docs/source/examples/parsers_example.rst @@ -18,7 +18,7 @@ Using the parsers module, we can load file data into simple and easy-to-work-wit .. code-block:: python - from diffpy.utils.tools import load_data + from diffpy.utils.parsers import load_data data_table = load_data('') While this will work with most datasets, on our ``data.txt`` file, we got a ``ValueError``. The reason for this is diff --git a/docs/source/examples/resample_example.rst b/docs/source/examples/resample_example.rst index 5af42e73..32e3e02a 100644 --- a/docs/source/examples/resample_example.rst +++ b/docs/source/examples/resample_example.rst @@ -16,7 +16,7 @@ given enough datapoints. .. code-block:: python - from diffpy.utils.tools import load_data + from diffpy.utils.parsers import load_data nickel_datatable = load_data('') nitarget_datatable = load_data('') From 8e1d474a969192a4969efd0902dc37f1d51762cf Mon Sep 17 00:00:00 2001 From: Simon Billinge Date: Sun, 18 Jan 2026 09:40:57 -0500 Subject: [PATCH 43/77] feat: docstring generator function --- src/diffpy/utils/_deprecator.py | 70 +++++++++++++++++++++++++++------ 1 file changed, 59 insertions(+), 11 deletions(-) diff --git a/src/diffpy/utils/_deprecator.py b/src/diffpy/utils/_deprecator.py index 72172cae..570be437 100644 --- a/src/diffpy/utils/_deprecator.py +++ b/src/diffpy/utils/_deprecator.py @@ -20,8 +20,7 @@ def deprecated(message, *, category=DeprecationWarning, stacklevel=1): .. code-block:: python - from diffpy._deprecations import deprecated - import warnings + from diffpy.utils._deprecator import deprecated, d @deprecated("old_function is deprecated; use new_function instead") def old_function(x, y): @@ -38,12 +37,17 @@ def new_function(x, y): .. code-block:: python - from diffpy._deprecations import deprecated + from diffpy._deprecations import deprecated, deprecation_message import warnings warnings.simplefilter("always", DeprecationWarning) - @deprecated("OldAtom is deprecated; use NewAtom instead") + deprecation_warning = build_deprecation_message("diffpy.utils", + "OldAtom", + "NewAtom", + "4.0.0") + + @deprecated(deprecation_warning) class OldAtom: def __init__(self, symbol): self.symbol = symbol @@ -52,8 +56,8 @@ class NewAtom: def __init__(self, symbol): self.symbol = symbol - a = OldAtom("C") # Emits DeprecationWarning - b = NewAtom("C") # No warning + a = OldAtom("C") # Works but emits DeprecationWarning + b = NewAtom("C") # Works with no warning """ if _builtin_deprecated is not None: return _builtin_deprecated( @@ -75,7 +79,6 @@ def wrapper(*args, **kwargs): return obj(*args, **kwargs) return wrapper - raise TypeError( "deprecated decorator can only be applied to functions or classes" ) @@ -83,26 +86,71 @@ def wrapper(*args, **kwargs): return decorator -def deprecation_message(base, old_name, new_name, removal_version): +def build_deprecation_message( + old_base, old_name, new_name, removal_version, new_base=None +): """Generate a deprecation message. Parameters ---------- - base : str + old_base : str The base module or class where the deprecated item resides. + This will look like the import statement used in the code + currently old_name : str The name of the deprecated item. new_name : str The name of the new item to use. removal_version : str The version when the deprecated item will be removed. + new_base : str Optional. Defaults to old_base. + The base module or class where the new item resides. + This will look like the import statement that + will be used in the code moving forward. If not specified, + the new base defaults to the old one. Returns ------- str A formatted deprecation message. """ + if new_base is None: + new_base = old_base return ( - f"'{base}.{old_name}' is deprecated and will be removed in " - f"version {removal_version}. Please use '{base}.{new_name}' instead." + f"'{old_base}.{old_name}' is deprecated and will be removed in " + f"version {removal_version}. Please use '{new_base}.{new_name}' " + f"instead." + ) + + +def generate_deprecation_docstring(new_name, removal_version, new_base=None): + """Generate a docstring for copy-pasting into a deprecated function. + + this function will print the text to the terminal for copy-pasting + + usage: + python + >>> import diffpy.utils._deprecator.generate_deprecation_docstring as gdd + >>> gdd("new_name", "4.0.0") + + Parameters + ---------- + new_name: str + The name of the new function or class to replace the existing one + removal_version: str + The version when the deprecated item is targeted for removal, + e.g., 4.0.0 + new_base: str Optional. Defaults to old_base. + The new base for importing. The new import statement would look like + "from new_base import new_name" + + Returns + ------- + None + """ + print( + f"This function has been deprecated and will be " + f"removed in version {removal_version}. Please use" + f"{new_base}.{new_name} instead." ) + return From c3bd3b84423b7d657bfaff6b18ba92d84d6a67ed Mon Sep 17 00:00:00 2001 From: Simon Billinge Date: Sun, 18 Jan 2026 09:45:15 -0500 Subject: [PATCH 44/77] news --- news/deprecator.rst | 1 + src/diffpy/utils/_deprecator.py | 4 ++++ 2 files changed, 5 insertions(+) diff --git a/news/deprecator.rst b/news/deprecator.rst index dabbfdf1..01b88147 100644 --- a/news/deprecator.rst +++ b/news/deprecator.rst @@ -1,5 +1,6 @@ **Added:** +* added a function in _deprecator to generate a deprecation message for copy pasting * Add ``@deprecated`` decorator. **Changed:** diff --git a/src/diffpy/utils/_deprecator.py b/src/diffpy/utils/_deprecator.py index 570be437..956f2471 100644 --- a/src/diffpy/utils/_deprecator.py +++ b/src/diffpy/utils/_deprecator.py @@ -133,6 +133,10 @@ def generate_deprecation_docstring(new_name, removal_version, new_base=None): >>> import diffpy.utils._deprecator.generate_deprecation_docstring as gdd >>> gdd("new_name", "4.0.0") + The message looks like: + This function has been deprecated and will be removed in version + {removal_version}. Please use {new_base}.{new_name} instead. + Parameters ---------- new_name: str From 820cd8b1e78b8977470652bbe125e5c4d12e70fe Mon Sep 17 00:00:00 2001 From: Simon Billinge Date: Mon, 19 Jan 2026 04:47:07 -0800 Subject: [PATCH 45/77] docs: fix docstrings showing usage in deprecated() function --- src/diffpy/utils/_deprecator.py | 30 ++++++++++++++++++++---------- 1 file changed, 20 insertions(+), 10 deletions(-) diff --git a/src/diffpy/utils/_deprecator.py b/src/diffpy/utils/_deprecator.py index 956f2471..485ef8bd 100644 --- a/src/diffpy/utils/_deprecator.py +++ b/src/diffpy/utils/_deprecator.py @@ -20,17 +20,24 @@ def deprecated(message, *, category=DeprecationWarning, stacklevel=1): .. code-block:: python - from diffpy.utils._deprecator import deprecated, d + from diffpy._deprecations import deprecated, deprecation_message - @deprecated("old_function is deprecated; use new_function instead") + deprecation_warning = build_deprecation_message("diffpy.utils", + "old_function", + "new_function", + "4.0.0") + + @deprecated(deprecation_warning) def old_function(x, y): - return x + y + '''This function is deprecated and will be removed in version + 4.0.0. Please use new_function instead''' + return new_function(x, y) def new_function(x, y): return x + y - old_function(1, 2) # Emits DeprecationWarning - new_function(1, 2) # No warning + old_function(1, 2) # Works but emits DeprecationWarning + new_function(1, 2) # Works, no warning Deprecating a class: @@ -38,9 +45,6 @@ def new_function(x, y): .. code-block:: python from diffpy._deprecations import deprecated, deprecation_message - import warnings - - warnings.simplefilter("always", DeprecationWarning) deprecation_warning = build_deprecation_message("diffpy.utils", "OldAtom", @@ -49,8 +53,14 @@ def new_function(x, y): @deprecated(deprecation_warning) class OldAtom: - def __init__(self, symbol): - self.symbol = symbol + def __new__(cls, *args, **kwargs): + warnings.warn( + "OldAtom is deprecated and will be removed in + version 4.0.0. Use NewClass instead.", + DeprecationWarning, + stacklevel=2, + ) + return NewAtom(*args, **kwargs) class NewAtom: def __init__(self, symbol): From ed72acace036b31f38c2f0d1326e8a0e46a2382e Mon Sep 17 00:00:00 2001 From: stevenhua0320 Date: Tue, 20 Jan 2026 23:17:15 -0500 Subject: [PATCH 46/77] build: Add support for python 3.14 and drop for python 3.11 --- news/python-version.rst | 23 +++++++++++++++++++++++ pyproject.toml | 4 ++-- 2 files changed, 25 insertions(+), 2 deletions(-) create mode 100644 news/python-version.rst diff --git a/news/python-version.rst b/news/python-version.rst new file mode 100644 index 00000000..a037a121 --- /dev/null +++ b/news/python-version.rst @@ -0,0 +1,23 @@ +**Added:** + +* Support for Python 3.14 + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* Support for Python 3.11 + +**Fixed:** + +* + +**Security:** + +* diff --git a/pyproject.toml b/pyproject.toml index 9799bbf8..2e3da67d 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -14,7 +14,7 @@ maintainers = [ description = "General utilities for analyzing diffraction data" keywords = ['text data parsers', 'wx grid', 'diffraction objects'] readme = "README.rst" -requires-python = ">=3.11, <3.14" +requires-python = ">=3.12, <3.15" classifiers = [ 'Development Status :: 5 - Production/Stable', 'Environment :: Console', @@ -25,9 +25,9 @@ classifiers = [ 'Operating System :: Microsoft :: Windows', 'Operating System :: POSIX', 'Operating System :: Unix', - 'Programming Language :: Python :: 3.11', 'Programming Language :: Python :: 3.12', 'Programming Language :: Python :: 3.13', + 'Programming Language :: Python :: 3.14', 'Topic :: Scientific/Engineering :: Physics', 'Topic :: Scientific/Engineering :: Chemistry', ] From 7ac6862a0157abfe3da876077988b0acfdc0357d Mon Sep 17 00:00:00 2001 From: Simon Billinge Date: Thu, 22 Jan 2026 07:51:51 -0800 Subject: [PATCH 47/77] fix: caught a couple of tools typos fixed to parsers --- news/depr-tests.rst | 2 +- src/diffpy/utils/parsers/loaddata.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/news/depr-tests.rst b/news/depr-tests.rst index 74f7c173..12559e13 100644 --- a/news/depr-tests.rst +++ b/news/depr-tests.rst @@ -8,7 +8,7 @@ **Deprecated:** -* diffpy.utils.parsers.loaddata.loadData replaced by diffpy.utils.tools.load_data +* diffpy.utils.parsers.loaddata.loadData replaced by diffpy.utils.parsers.load_data **Removed:** diff --git a/src/diffpy/utils/parsers/loaddata.py b/src/diffpy/utils/parsers/loaddata.py index da422058..18601258 100644 --- a/src/diffpy/utils/parsers/loaddata.py +++ b/src/diffpy/utils/parsers/loaddata.py @@ -28,7 +28,7 @@ "loadData", "load_data", removal_version, - new_base="diffpy.utils.tools", + new_base="diffpy.utils.parsers", ) From a3ca6c307931fbf3dcd45de19e1a001dfb6ec7bc Mon Sep 17 00:00:00 2001 From: Simon Billinge Date: Thu, 22 Jan 2026 16:41:50 -0800 Subject: [PATCH 48/77] fix: typos in docstring --- src/diffpy/utils/_deprecator.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/diffpy/utils/_deprecator.py b/src/diffpy/utils/_deprecator.py index 485ef8bd..560c9530 100644 --- a/src/diffpy/utils/_deprecator.py +++ b/src/diffpy/utils/_deprecator.py @@ -20,7 +20,7 @@ def deprecated(message, *, category=DeprecationWarning, stacklevel=1): .. code-block:: python - from diffpy._deprecations import deprecated, deprecation_message + from diffpy.utils._deprecator import deprecated, deprecation_message deprecation_warning = build_deprecation_message("diffpy.utils", "old_function", @@ -44,7 +44,7 @@ def new_function(x, y): .. code-block:: python - from diffpy._deprecations import deprecated, deprecation_message + from diffpy.utils._deprecator import deprecated, deprecation_message deprecation_warning = build_deprecation_message("diffpy.utils", "OldAtom", From 34dc05f6f71632d292618ee33721de40610c958e Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Mon, 2 Feb 2026 13:39:23 -0500 Subject: [PATCH 49/77] 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documentation --- .../example_data/CeO2_635um_accum_0.xy | 5631 +++++++++++++++++ ...35um_zscan_200umSlit_chanClose_exported.xy | 152 + docs/source/examples/example_data/zro2_mo.xy | 5630 ++++++++++++++++ docs/source/examples/examples.rst | 1 + docs/source/examples/mu_calc_examples.rst | 123 + 5 files changed, 11537 insertions(+) create mode 100644 docs/source/examples/example_data/CeO2_635um_accum_0.xy create mode 100644 docs/source/examples/example_data/CeO2_635um_zscan_200umSlit_chanClose_exported.xy create mode 100644 docs/source/examples/example_data/zro2_mo.xy create mode 100644 docs/source/examples/mu_calc_examples.rst diff --git a/docs/source/examples/example_data/CeO2_635um_accum_0.xy b/docs/source/examples/example_data/CeO2_635um_accum_0.xy new file mode 100644 index 00000000..97b1f9ee --- /dev/null +++ b/docs/source/examples/example_data/CeO2_635um_accum_0.xy @@ -0,0 +1,5631 @@ +2.00009989738464 22.6381633008874 +2.02462468668818 21.8208275836126 +2.04914947599173 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2.35460073106677 diff --git a/docs/source/examples/examples.rst b/docs/source/examples/examples.rst index 5a30d3b4..f0cd8cae 100644 --- a/docs/source/examples/examples.rst +++ b/docs/source/examples/examples.rst @@ -12,3 +12,4 @@ Landing page for diffpy.utils examples. resample_example parsers_example tools_example + mu_calc_examples diff --git a/docs/source/examples/mu_calc_examples.rst b/docs/source/examples/mu_calc_examples.rst new file mode 100644 index 00000000..2326a46b --- /dev/null +++ b/docs/source/examples/mu_calc_examples.rst @@ -0,0 +1,123 @@ +.. _mu calc Example: + +:tocdepth: -1 + +Linear Absorption Coefficient (μ) Examples +######################################### + +These examples will demonstrate how to calculate the Linear absorption +coefficient, μ, using different methods provided in ``diffpy.utils``. + + +.. admonition:: Methods for obtaining linear absorption coefficient + + Obtaining μ can be done in **two + different ways** using ``diffpy.utils``. + + 1. **Using a "z-scan" measurement**: Perform a z-scan measurement + on the sample and use ``diffpy.utils.tools.compute_mud`` to calculate + μ. + 2. **Using tabulated values**: Given composition, density, and X-ray energy, + use ``diffpy.utils.tools.compute_mu_using_xraydb`` to calculate μ from + tabulated values. + +Why is μ Important? +----------------------- + +The linear absorption coefficient, μ, quantifies how much X-ray +radiation is absorbed by a material per unit length. It is a critical +parameter in many scientific techniques. + +For example, when calculating pair distribution functions (PDFs) +using ``diffpy.pdfgetx``, +a key assumption is that the linear absorption is negligible. +This is frequently the case for high-energy X-rays. However, +this must be corrected for when using low energy X-rays, such +as those from a laboratory source. To correct for linear absorption, +the linear absorption coefficient, μ, must be known. + +.. admonition:: Correcting for linear absorption with ``diffpy.labpdfproc`` + + If your objective is to correct for linear absorption in PDF calculations, + please refer to our package ``diffpy.labpdfproc``. This package is specifically + designed to correct your laboratory X-ray PDF data for absorption effects. + More information can be found in the + `diffpy.labpdfproc documentation `_. + + +Calculating μ from a "z-scan" Measurement +----------------------------------------- + +.. note:: + + The data we will be using for this example can be found, + `here `_. + +A "z-scan" measurement is the measured transmission of your X-ray incident beam +as a function of sample position. This is obtained by moving the sample +perpendicular to the X-ray beam (z-direction) and recording the transmitted +intensity at each position. This measured data looks something like this, + +.. image:: ../img/zscan-plot.png + :alt: Example of a z-scan measurement. + :align: center + :width: 300px + +Using this z-scan data, you can calculate **μ·d**, where d is the inner diameter of +your sample capillary. To do this, simply pass your z-scan measurement to the ``compute_mud`` +function from the ``diffpy.utils.tools`` module. + + +First, import the ``compute_mud`` function, + +.. code-block:: python + + from diffpy.utils.tools import compute_mud + +Next, pass the filepath to the function, + +.. code-block:: python + + filepath = "CeO2_635um_zscan_200umSlit_chanClose_exported.xy" + capillary_diameter = 0.5 # mm + mud = compute_mud(filepath) + print(f"Calculated mu*d: {round(mud, 3)}") + print(f"Calculated mu: {round(mud / capillary_diameter, 3)} mm^-1") + +This will output the calculated value of μ·d, which is unitless, and μ in mm\ :sup:`-1`. + +.. code-block:: console + + Calculated mu*d: 3.489 + Calculated mu: 6.977 mm^-1 + +Calculating μ from Tabulated Values +----------------------------------- + +The function to calculate μ from tabulated values is located +in the ``diffpy.utils.tools`` module. So first, import the function, + +.. code-block:: python + + from diffpy.utils.tools import compute_mu_using_xraydb + +To calculate μ, you need to know the sample composition, and X-ray energy, and sample mass density (g/cm\ :sup:`3`). + +.. code-block:: python + + composition = "Fe2O3" + energy_keV = 17.45 # Mo K-alpha energy + sample_mass_density = 5.24 # g/cm^3 + +Now calculate μ using the ``compute_mu_using_xraydb`` function. + +.. code-block:: python + + mu = compute_mu_using_xraydb(composition, energy_keV, sample_mass_density) + print(f"Calculated mu: {round(mu, 3)} mm^-1") + +This will output the calculated linear absorption coefficient, μ, in mm\ :sup:`-1`. + +.. code-block:: console + + Calculated mu: 13.967 mm^-1 From 4c06b3d4a9fbc6c96ccab01e0ae0d80982c465ce Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Mon, 2 Feb 2026 13:41:45 -0500 Subject: [PATCH 51/77] news --- news/mu-docs.rst | 23 +++++++++++++++++++++++ 1 file changed, 23 insertions(+) create mode 100644 news/mu-docs.rst diff --git a/news/mu-docs.rst b/news/mu-docs.rst new file mode 100644 index 00000000..d11e372c --- /dev/null +++ b/news/mu-docs.rst @@ -0,0 +1,23 @@ +**Added:** + +* Add documentation for calculation mu. + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* From 3f9ae8eeeea1a9418b8b8168c98bf5ab3e428934 Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Mon, 2 Feb 2026 13:46:31 -0500 Subject: [PATCH 52/77] remove unused data --- docs/source/examples/example_data/zro2_mo.xy | 5630 ------------------ 1 file changed, 5630 deletions(-) delete mode 100644 docs/source/examples/example_data/zro2_mo.xy diff --git a/docs/source/examples/example_data/zro2_mo.xy b/docs/source/examples/example_data/zro2_mo.xy deleted file mode 100644 index 0da57dad..00000000 --- a/docs/source/examples/example_data/zro2_mo.xy +++ /dev/null @@ -1,5630 +0,0 @@ -2.00009989738464 47.3495377734889 -2.02462468668818 45.9664359001249 -2.04914947599173 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2.36073921730489 -139.780366204679 2.35135102550208 -139.804890993983 2.35087434346091 -139.829415783286 2.34040919230172 -139.85394057259 2.33321375205618 -139.878465361893 2.32625464661169 -139.902990151197 2.33794151097608 -139.9275149405 2.33593582032729 -139.952039729804 2.35405918609658 -139.976564519107 2.35634615449893 -140.001089308411 2.33819857704049 -140.025614097714 2.35681685015196 -140.050138887018 2.35460073106677 From b90f56ad83ff9e75aeb55339470d387d6ff76d52 Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Tue, 3 Feb 2026 09:50:25 -0500 Subject: [PATCH 53/77] fix import bug --- src/diffpy/utils/_deprecator.py | 39 +-------------------------------- 1 file changed, 1 insertion(+), 38 deletions(-) diff --git a/src/diffpy/utils/_deprecator.py b/src/diffpy/utils/_deprecator.py index 560c9530..317c224e 100644 --- a/src/diffpy/utils/_deprecator.py +++ b/src/diffpy/utils/_deprecator.py @@ -96,7 +96,7 @@ def wrapper(*args, **kwargs): return decorator -def build_deprecation_message( +def deprecation_message( old_base, old_name, new_name, removal_version, new_base=None ): """Generate a deprecation message. @@ -131,40 +131,3 @@ def build_deprecation_message( f"version {removal_version}. Please use '{new_base}.{new_name}' " f"instead." ) - - -def generate_deprecation_docstring(new_name, removal_version, new_base=None): - """Generate a docstring for copy-pasting into a deprecated function. - - this function will print the text to the terminal for copy-pasting - - usage: - python - >>> import diffpy.utils._deprecator.generate_deprecation_docstring as gdd - >>> gdd("new_name", "4.0.0") - - The message looks like: - This function has been deprecated and will be removed in version - {removal_version}. Please use {new_base}.{new_name} instead. - - Parameters - ---------- - new_name: str - The name of the new function or class to replace the existing one - removal_version: str - The version when the deprecated item is targeted for removal, - e.g., 4.0.0 - new_base: str Optional. Defaults to old_base. - The new base for importing. The new import statement would look like - "from new_base import new_name" - - Returns - ------- - None - """ - print( - f"This function has been deprecated and will be " - f"removed in version {removal_version}. Please use" - f"{new_base}.{new_name} instead." - ) - return From e4d3c6621b5b3d8b9339419a297b4f63a33c7dbd Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Tue, 3 Feb 2026 10:02:00 -0500 Subject: [PATCH 54/77] add deprecator test --- tests/test_deprecator.py | 37 +++++++++++++++++++++++++++++++++++++ 1 file changed, 37 insertions(+) create mode 100644 tests/test_deprecator.py diff --git a/tests/test_deprecator.py b/tests/test_deprecator.py new file mode 100644 index 00000000..8743474c --- /dev/null +++ b/tests/test_deprecator.py @@ -0,0 +1,37 @@ +import pytest + +from diffpy.utils._deprecator import deprecated, deprecation_message + +old_base = "diffpy.utils" +old_name = "oldFunction" +new_name = "new_function" +removal_version = "4.0.0" + +dep_msg = deprecation_message(old_base, old_name, new_name, removal_version) + + +@deprecated(dep_msg) +def oldFunction(print_msg): + """This function is deprecated and will be removed in version 4.0.0. + + Please use newFunction instead + """ + return new_function(print_msg) + + +def new_function(print_msg): + print(print_msg) + return + + +def test_deprecated(capsys): + # Case: user deprecates a function with the deprecated decorator + # Expected: DeprecationWarning is raised when the function is called + # and the function executes correctly + expected_print_msg = "Testing deprecated function" + with pytest.deprecated_call(match=dep_msg): + oldFunction(expected_print_msg) + + captured = capsys.readouterr() + actual_print_msg = captured.out.strip() + assert actual_print_msg == expected_print_msg From 28b607423b0252c94755329e87961cd3b4d43f05 Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Tue, 3 Feb 2026 10:02:38 -0500 Subject: [PATCH 55/77] precommit --- tests/test_deprecator.py | 1 - 1 file changed, 1 deletion(-) diff --git a/tests/test_deprecator.py b/tests/test_deprecator.py index 8743474c..f6d4c912 100644 --- a/tests/test_deprecator.py +++ b/tests/test_deprecator.py @@ -31,7 +31,6 @@ def test_deprecated(capsys): expected_print_msg = "Testing deprecated function" with pytest.deprecated_call(match=dep_msg): oldFunction(expected_print_msg) - captured = capsys.readouterr() actual_print_msg = captured.out.strip() assert actual_print_msg == expected_print_msg From 1c6bcda4e8964a512ac0cbb12b95f5fa73d7968e Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Tue, 3 Feb 2026 12:03:45 -0500 Subject: [PATCH 56/77] change function to build_deprecation_message --- news/dep-msg-helper.rst | 2 +- src/diffpy/utils/_deprecator.py | 11 +++++++---- src/diffpy/utils/parsers/loaddata.py | 4 ++-- tests/test_deprecator.py | 6 ++++-- 4 files changed, 14 insertions(+), 9 deletions(-) diff --git a/news/dep-msg-helper.rst b/news/dep-msg-helper.rst index 733801e6..620a532a 100644 --- a/news/dep-msg-helper.rst +++ b/news/dep-msg-helper.rst @@ -1,6 +1,6 @@ **Added:** -* Add ``deprecation_message`` helper for printing consistent deprecation messages. +* Add ``build_deprecation_message`` helper for printing consistent deprecation messages. **Changed:** diff --git a/src/diffpy/utils/_deprecator.py b/src/diffpy/utils/_deprecator.py index 317c224e..6eeb2225 100644 --- a/src/diffpy/utils/_deprecator.py +++ b/src/diffpy/utils/_deprecator.py @@ -20,7 +20,9 @@ def deprecated(message, *, category=DeprecationWarning, stacklevel=1): .. code-block:: python - from diffpy.utils._deprecator import deprecated, deprecation_message + from diffpy.utils._deprecator import ( + deprecated, build_deprecation_message + ) deprecation_warning = build_deprecation_message("diffpy.utils", "old_function", @@ -44,8 +46,9 @@ def new_function(x, y): .. code-block:: python - from diffpy.utils._deprecator import deprecated, deprecation_message - + from diffpy.utils._deprecator import ( + deprecated, build_deprecation_message + ) deprecation_warning = build_deprecation_message("diffpy.utils", "OldAtom", "NewAtom", @@ -96,7 +99,7 @@ def wrapper(*args, **kwargs): return decorator -def deprecation_message( +def build_deprecation_message( old_base, old_name, new_name, removal_version, new_base=None ): """Generate a deprecation message. diff --git a/src/diffpy/utils/parsers/loaddata.py b/src/diffpy/utils/parsers/loaddata.py index 18601258..58a49a46 100644 --- a/src/diffpy/utils/parsers/loaddata.py +++ b/src/diffpy/utils/parsers/loaddata.py @@ -18,12 +18,12 @@ import numpy from diffpy.utils import validators -from diffpy.utils._deprecator import deprecated, deprecation_message +from diffpy.utils._deprecator import build_deprecation_message, deprecated base = "diffpy.utils.parsers.loaddata" removal_version = "4.0.0" -loaddata_deprecation_msg = deprecation_message( +loaddata_deprecation_msg = build_deprecation_message( base, "loadData", "load_data", diff --git a/tests/test_deprecator.py b/tests/test_deprecator.py index f6d4c912..c4f2d25b 100644 --- a/tests/test_deprecator.py +++ b/tests/test_deprecator.py @@ -1,13 +1,15 @@ import pytest -from diffpy.utils._deprecator import deprecated, deprecation_message +from diffpy.utils._deprecator import build_deprecation_message, deprecated old_base = "diffpy.utils" old_name = "oldFunction" new_name = "new_function" removal_version = "4.0.0" -dep_msg = deprecation_message(old_base, old_name, new_name, removal_version) +dep_msg = build_deprecation_message( + old_base, old_name, new_name, removal_version +) @deprecated(dep_msg) From 2a79ecf3438ef5512196c715d1e14ff02c2e9c0d Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Wed, 4 Feb 2026 10:03:07 -0500 Subject: [PATCH 57/77] readd docstring generator with a simple cli tool --- src/diffpy/utils/_deprecator.py | 71 +++++++++++++++++++++++++++++++++ 1 file changed, 71 insertions(+) diff --git a/src/diffpy/utils/_deprecator.py b/src/diffpy/utils/_deprecator.py index 6eeb2225..47d2d6ef 100644 --- a/src/diffpy/utils/_deprecator.py +++ b/src/diffpy/utils/_deprecator.py @@ -1,3 +1,4 @@ +import argparse import functools import warnings @@ -134,3 +135,73 @@ def build_deprecation_message( f"version {removal_version}. Please use '{new_base}.{new_name}' " f"instead." ) + + +def generate_deprecation_docstring(new_name, removal_version, new_base=None): + """Generate a docstring for copy-pasting into a deprecated function. + + This function will print the text to the terminal for copy-pasting. + + Usage + ----- + >>> from diffpy.utils._deprecator import generate_deprecation_docstring + >>> generate_deprecation_docstring("new_name", "4.0.0") + + The message looks like: + This function has been deprecated and will be removed in version + {removal_version}. Please use {new_base}.{new_name} instead. + + Parameters + ---------- + new_name : str + The name of the new function or class to replace the existing one. + removal_version : str + The version when the deprecated item is targeted for removal, + e.g., 4.0.0. + new_base : str, optional + The new base for importing. The new import statement would look like + "from new_base import new_name". Defaults to None. + + Returns + ------- + None + """ + print( + f"This function has been deprecated and will be removed in version " + f"{removal_version}.\n" + f"Please use {new_base}.{new_name} instead." + ) + return + + +def main(): + parser = argparse.ArgumentParser( + description="""\ +Print a docstring for copy-pasting into a deprecated function. + +Example usage +------------- + python -m diffpy.utils._deprecator load_data 4.0.0 -n diffpy.utils.parsers +""", + formatter_class=argparse.RawTextHelpFormatter, + ) + parser.add_argument("new_name", help="Name of the new function.") + parser.add_argument( + "removal_version", + help="Version when the deprecated item will be removed.", + ) + parser.add_argument( + "-n", "--new-base", default=None, help="New import base." + ) + + args = parser.parse_args() + + generate_deprecation_docstring( + new_name=args.new_name, + removal_version=args.removal_version, + new_base=args.new_base, + ) + + +if __name__ == "__main__": + main() From 106b419417c1306623a194634c691f2163df5c57 Mon Sep 17 00:00:00 2001 From: Simon Billinge Date: Wed, 4 Feb 2026 08:05:08 -0800 Subject: [PATCH 58/77] Update news for Python 3.14 support and changes Added command line interface for generating template docstring for deprecated functions and updated references for loadData. --- news/python-version.rst | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/news/python-version.rst b/news/python-version.rst index a037a121..a5d08f5b 100644 --- a/news/python-version.rst +++ b/news/python-version.rst @@ -1,6 +1,7 @@ **Added:** * Support for Python 3.14 +* Command line interface for generating a template docstring for deprecated functions **Changed:** @@ -16,7 +17,7 @@ **Fixed:** -* +* All references to ``loadData`` changed to ``load_data`` due to that deprecation **Security:** From 77db094c81311bd7cf44bebedf1427bf56a978d8 Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Wed, 4 Feb 2026 11:08:10 -0500 Subject: [PATCH 59/77] reorder items in docstring for proper rendering --- src/diffpy/utils/_deprecator.py | 19 ++++++++++--------- 1 file changed, 10 insertions(+), 9 deletions(-) diff --git a/src/diffpy/utils/_deprecator.py b/src/diffpy/utils/_deprecator.py index 47d2d6ef..1fcf3f00 100644 --- a/src/diffpy/utils/_deprecator.py +++ b/src/diffpy/utils/_deprecator.py @@ -142,15 +142,6 @@ def generate_deprecation_docstring(new_name, removal_version, new_base=None): This function will print the text to the terminal for copy-pasting. - Usage - ----- - >>> from diffpy.utils._deprecator import generate_deprecation_docstring - >>> generate_deprecation_docstring("new_name", "4.0.0") - - The message looks like: - This function has been deprecated and will be removed in version - {removal_version}. Please use {new_base}.{new_name} instead. - Parameters ---------- new_name : str @@ -162,6 +153,16 @@ def generate_deprecation_docstring(new_name, removal_version, new_base=None): The new base for importing. The new import statement would look like "from new_base import new_name". Defaults to None. + Example + ------- + >>> from diffpy.utils._deprecator import generate_deprecation_docstring + >>> generate_deprecation_docstring("new_name", "4.0.0") + + The message looks like: + This function has been deprecated and will be removed in version + {removal_version}. Please use {new_base}.{new_name} instead. + + Returns ------- None From ce61f514ce4f0368f39fc15d12708f61e138b635 Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Wed, 4 Feb 2026 11:23:26 -0500 Subject: [PATCH 60/77] rm cli, we will put it in scikit-package --- src/diffpy/utils/_deprecator.py | 34 --------------------------------- 1 file changed, 34 deletions(-) diff --git a/src/diffpy/utils/_deprecator.py b/src/diffpy/utils/_deprecator.py index 1fcf3f00..0d5ce770 100644 --- a/src/diffpy/utils/_deprecator.py +++ b/src/diffpy/utils/_deprecator.py @@ -1,4 +1,3 @@ -import argparse import functools import warnings @@ -173,36 +172,3 @@ def generate_deprecation_docstring(new_name, removal_version, new_base=None): f"Please use {new_base}.{new_name} instead." ) return - - -def main(): - parser = argparse.ArgumentParser( - description="""\ -Print a docstring for copy-pasting into a deprecated function. - -Example usage -------------- - python -m diffpy.utils._deprecator load_data 4.0.0 -n diffpy.utils.parsers -""", - formatter_class=argparse.RawTextHelpFormatter, - ) - parser.add_argument("new_name", help="Name of the new function.") - parser.add_argument( - "removal_version", - help="Version when the deprecated item will be removed.", - ) - parser.add_argument( - "-n", "--new-base", default=None, help="New import base." - ) - - args = parser.parse_args() - - generate_deprecation_docstring( - new_name=args.new_name, - removal_version=args.removal_version, - new_base=args.new_base, - ) - - -if __name__ == "__main__": - main() From efd094d61e35d2d45a511e8950e7c48d442a49b9 Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Wed, 4 Feb 2026 11:37:36 -0500 Subject: [PATCH 61/77] clean news items to reflect new changes --- news/dep-msg-helper.rst | 2 ++ news/deprecator.rst | 1 - news/python-version.rst | 1 - 3 files changed, 2 insertions(+), 2 deletions(-) diff --git a/news/dep-msg-helper.rst b/news/dep-msg-helper.rst index 620a532a..91496c2b 100644 --- a/news/dep-msg-helper.rst +++ b/news/dep-msg-helper.rst @@ -1,6 +1,8 @@ **Added:** * Add ``build_deprecation_message`` helper for printing consistent deprecation messages. +* Add ``generate_deprecation_docstring`` for generating a template docstring for deprecated functions. + **Changed:** diff --git a/news/deprecator.rst b/news/deprecator.rst index 01b88147..dabbfdf1 100644 --- a/news/deprecator.rst +++ b/news/deprecator.rst @@ -1,6 +1,5 @@ **Added:** -* added a function in _deprecator to generate a deprecation message for copy pasting * Add ``@deprecated`` decorator. **Changed:** diff --git a/news/python-version.rst b/news/python-version.rst index a5d08f5b..03d0f371 100644 --- a/news/python-version.rst +++ b/news/python-version.rst @@ -1,7 +1,6 @@ **Added:** * Support for Python 3.14 -* Command line interface for generating a template docstring for deprecated functions **Changed:** From 38cc8fd65bf94b1de4abd0a5110117992bab0464 Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Wed, 4 Feb 2026 13:45:23 -0500 Subject: [PATCH 62/77] api docs --- docs/source/api/diffpy.utils.rst | 16 ++++++++++++++++ 1 file changed, 16 insertions(+) diff --git a/docs/source/api/diffpy.utils.rst b/docs/source/api/diffpy.utils.rst index c50dd0cd..a49f55b2 100644 --- a/docs/source/api/diffpy.utils.rst +++ b/docs/source/api/diffpy.utils.rst @@ -20,6 +20,14 @@ Subpackages Submodules ---------- +diffpy.utils.utils_app module +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +.. automodule:: diffpy.utils.utils_app + :members: + :undoc-members: + :show-inheritance: + diffpy.utils.transforms module ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ @@ -44,6 +52,14 @@ diffpy.utils.tools module :undoc-members: :show-inheritance: +diffpy.utils._deprecator module +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +.. automodule:: diffpy.utils._deprecator + :members: + :undoc-members: + :show-inheritance: + diffpy.utils.diffraction_objects module ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ From b54c6539b70b8ca8d6a5f1a028851398d84aa5d1 Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Wed, 4 Feb 2026 13:45:52 -0500 Subject: [PATCH 63/77] news --- news/api-docs370.rst | 23 +++++++++++++++++++++++ 1 file changed, 23 insertions(+) create mode 100644 news/api-docs370.rst diff --git a/news/api-docs370.rst b/news/api-docs370.rst new file mode 100644 index 00000000..f511ac4c --- /dev/null +++ b/news/api-docs370.rst @@ -0,0 +1,23 @@ +**Added:** + +* No news needed: add api docs + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* From 59b9f096c049b44e96bcd0373ca8266af073d988 Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Wed, 4 Feb 2026 14:50:45 -0500 Subject: [PATCH 64/77] fix print statement to handle None better --- src/diffpy/utils/_deprecator.py | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/src/diffpy/utils/_deprecator.py b/src/diffpy/utils/_deprecator.py index 0d5ce770..9a0347de 100644 --- a/src/diffpy/utils/_deprecator.py +++ b/src/diffpy/utils/_deprecator.py @@ -166,9 +166,13 @@ def generate_deprecation_docstring(new_name, removal_version, new_base=None): ------- None """ + if new_base is None: + function_location = new_name + else: + function_location = f"{new_base}.{new_name}" print( f"This function has been deprecated and will be removed in version " f"{removal_version}.\n" - f"Please use {new_base}.{new_name} instead." + f"Please use {function_location} instead." ) return From fdca183b3416bcbab80c993c892ee94f55a81cd5 Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Wed, 4 Feb 2026 14:51:21 -0500 Subject: [PATCH 65/77] news --- news/ds-bug.rst | 23 +++++++++++++++++++++++ 1 file changed, 23 insertions(+) create mode 100644 news/ds-bug.rst diff --git a/news/ds-bug.rst b/news/ds-bug.rst new file mode 100644 index 00000000..e550df81 --- /dev/null +++ b/news/ds-bug.rst @@ -0,0 +1,23 @@ +**Added:** + +* No news needed: small bug fix. + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* From 14f2c1921ea9bdd7f0f1b668d172c9846ea7bc19 Mon Sep 17 00:00:00 2001 From: sbillinge <4254545+sbillinge@users.noreply.github.com> Date: Thu, 5 Feb 2026 21:19:25 +0000 Subject: [PATCH 66/77] update changelog --- CHANGELOG.rst | 30 ++++++++++++++++++++++++++++++ news/api-docs370.rst | 23 ----------------------- news/dep-msg-helper.rst | 25 ------------------------- news/depr-tests.rst | 23 ----------------------- news/deprecated_update.rst | 23 ----------------------- news/deprecator.rst | 23 ----------------------- news/docs-add-data.rst | 23 ----------------------- news/docs-fix.rst | 23 ----------------------- news/docstring-fix.rst | 23 ----------------------- news/ds-bug.rst | 23 ----------------------- news/headerfile.rst | 23 ----------------------- news/html-build.rst | 23 ----------------------- news/mu-docs.rst | 23 ----------------------- news/python-version.rst | 23 ----------------------- news/rm-packing-fraction.rst | 23 ----------------------- news/scikit-package.rst | 23 ----------------------- 16 files changed, 30 insertions(+), 347 deletions(-) delete mode 100644 news/api-docs370.rst delete mode 100644 news/dep-msg-helper.rst delete mode 100644 news/depr-tests.rst delete mode 100644 news/deprecated_update.rst delete mode 100644 news/deprecator.rst delete mode 100644 news/docs-add-data.rst delete mode 100644 news/docs-fix.rst delete mode 100644 news/docstring-fix.rst delete mode 100644 news/ds-bug.rst delete mode 100644 news/headerfile.rst delete mode 100644 news/html-build.rst delete mode 100644 news/mu-docs.rst delete mode 100644 news/python-version.rst delete mode 100644 news/rm-packing-fraction.rst delete mode 100644 news/scikit-package.rst diff --git a/CHANGELOG.rst b/CHANGELOG.rst index 302e6949..d5f1cca8 100644 --- a/CHANGELOG.rst +++ b/CHANGELOG.rst @@ -4,6 +4,36 @@ Release notes .. current developments +3.7.0 +===== + +**Added:** + +* Add ``build_deprecation_message`` helper for printing consistent deprecation messages. +* Add ``generate_deprecation_docstring`` for generating a template docstring for deprecated functions. +* Support for Python 3.14 +* Add ``@deprecated`` decorator. +* Add documentation for calculation mu. + +**Changed:** + +* load_data now takes a Path or a string for the file-path + +**Deprecated:** + +* diffpy.utils.parsers.loaddata.loadData replaced by diffpy.utils.parsers.load_data + +**Fixed:** + +* Normalize paths before assert in `test_serialization/test_load_multiple` to prevent possible Windows short/long name mismatch. +* All references to ``loadData`` changed to ``load_data`` due to that deprecation + +**Removed:** + +* Removed API that calculates mu from packing fraction. +* Support for Python 3.11 + + 3.6.1 ===== diff --git a/news/api-docs370.rst b/news/api-docs370.rst deleted file mode 100644 index f511ac4c..00000000 --- a/news/api-docs370.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* No news needed: add api docs - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* - -**Security:** - -* diff --git a/news/dep-msg-helper.rst b/news/dep-msg-helper.rst deleted file mode 100644 index 91496c2b..00000000 --- a/news/dep-msg-helper.rst +++ /dev/null @@ -1,25 +0,0 @@ -**Added:** - -* Add ``build_deprecation_message`` helper for printing consistent deprecation messages. -* Add ``generate_deprecation_docstring`` for generating a template docstring for deprecated functions. - - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* - -**Security:** - -* diff --git a/news/depr-tests.rst b/news/depr-tests.rst deleted file mode 100644 index 12559e13..00000000 --- a/news/depr-tests.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* - -**Changed:** - -* load_data now takes a Path or a string for the file-path - -**Deprecated:** - -* diffpy.utils.parsers.loaddata.loadData replaced by diffpy.utils.parsers.load_data - -**Removed:** - -* - -**Fixed:** - -* - -**Security:** - -* diff --git a/news/deprecated_update.rst b/news/deprecated_update.rst deleted file mode 100644 index 27fc85d7..00000000 --- a/news/deprecated_update.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* No news needed. - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* - -**Security:** - -* diff --git a/news/deprecator.rst b/news/deprecator.rst deleted file mode 100644 index dabbfdf1..00000000 --- a/news/deprecator.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* Add ``@deprecated`` decorator. - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* - -**Security:** - -* diff --git a/news/docs-add-data.rst b/news/docs-add-data.rst deleted file mode 100644 index ad18e7a5..00000000 --- a/news/docs-add-data.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* No News Added: Add real values into example - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* - -**Security:** - -* diff --git a/news/docs-fix.rst b/news/docs-fix.rst deleted file mode 100644 index 2c81480c..00000000 --- a/news/docs-fix.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* No News Added: Fix import in examples - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* - -**Security:** - -* diff --git a/news/docstring-fix.rst b/news/docstring-fix.rst deleted file mode 100644 index fc596a63..00000000 --- a/news/docstring-fix.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* No News Added: Fix docstring - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* - -**Security:** - -* diff --git a/news/ds-bug.rst b/news/ds-bug.rst deleted file mode 100644 index e550df81..00000000 --- a/news/ds-bug.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* No news needed: small bug fix. - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* - -**Security:** - -* diff --git a/news/headerfile.rst b/news/headerfile.rst deleted file mode 100644 index 13b35c28..00000000 --- a/news/headerfile.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* Normalize paths before assert in `test_serialization/test_load_multiple` to prevent possible Windows short/long name mismatch. - -**Security:** - -* diff --git a/news/html-build.rst b/news/html-build.rst deleted file mode 100644 index cf04edf2..00000000 --- a/news/html-build.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* No News Added: Fix format of docs to build html - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* - -**Security:** - -* diff --git a/news/mu-docs.rst b/news/mu-docs.rst deleted file mode 100644 index d11e372c..00000000 --- a/news/mu-docs.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* Add documentation for calculation mu. - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* - -**Security:** - -* diff --git a/news/python-version.rst b/news/python-version.rst deleted file mode 100644 index 03d0f371..00000000 --- a/news/python-version.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* Support for Python 3.14 - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* Support for Python 3.11 - -**Fixed:** - -* All references to ``loadData`` changed to ``load_data`` due to that deprecation - -**Security:** - -* diff --git a/news/rm-packing-fraction.rst b/news/rm-packing-fraction.rst deleted file mode 100644 index 70bccad7..00000000 --- a/news/rm-packing-fraction.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* Removed API that calculates mu from packing fraction. - -**Fixed:** - -* - -**Security:** - -* diff --git a/news/scikit-package.rst b/news/scikit-package.rst deleted file mode 100644 index 9f7ee0e6..00000000 --- a/news/scikit-package.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* No News Added: recut diffpy.utils using latest scikit-package - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* - -**Security:** - -* From 103f1f457069b4838c60354c88f1a3392a6f759e Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Thu, 5 Feb 2026 16:37:35 -0500 Subject: [PATCH 67/77] add support back for python 3.11 --- pyproject.toml | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 2e3da67d..3fd75830 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -14,7 +14,7 @@ maintainers = [ description = "General utilities for analyzing diffraction data" keywords = ['text data parsers', 'wx grid', 'diffraction objects'] readme = "README.rst" -requires-python = ">=3.12, <3.15" +requires-python = ">=3.11, <3.15" classifiers = [ 'Development Status :: 5 - Production/Stable', 'Environment :: Console', @@ -25,6 +25,7 @@ classifiers = [ 'Operating System :: Microsoft :: Windows', 'Operating System :: POSIX', 'Operating System :: Unix', + 'Programming Language :: Python :: 3.11', 'Programming Language :: Python :: 3.12', 'Programming Language :: Python :: 3.13', 'Programming Language :: Python :: 3.14', From c77bdafd335a4086822b49016258be9e025dbe5b Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Thu, 5 Feb 2026 16:38:42 -0500 Subject: [PATCH 68/77] news --- news/support-py311.rst | 23 +++++++++++++++++++++++ 1 file changed, 23 insertions(+) create mode 100644 news/support-py311.rst diff --git a/news/support-py311.rst b/news/support-py311.rst new file mode 100644 index 00000000..1cfb1b43 --- /dev/null +++ b/news/support-py311.rst @@ -0,0 +1,23 @@ +**Added:** + +* Add support for python 3.11 for deprecator usage. + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* From ed1dfb912fdee4bd6b2ca73c2ead4c4995ca1f5c Mon Sep 17 00:00:00 2001 From: sbillinge <4254545+sbillinge@users.noreply.github.com> Date: Thu, 5 Feb 2026 21:47:27 +0000 Subject: [PATCH 69/77] update changelog --- CHANGELOG.rst | 8 ++++++++ news/support-py311.rst | 23 ----------------------- 2 files changed, 8 insertions(+), 23 deletions(-) delete mode 100644 news/support-py311.rst diff --git a/CHANGELOG.rst b/CHANGELOG.rst index d5f1cca8..dc11a8c5 100644 --- a/CHANGELOG.rst +++ b/CHANGELOG.rst @@ -4,6 +4,14 @@ Release notes .. current developments +3.7.1 +===== + +**Added:** + +* Add support for python 3.11 for deprecator usage. + + 3.7.0 ===== diff --git a/news/support-py311.rst b/news/support-py311.rst deleted file mode 100644 index 1cfb1b43..00000000 --- a/news/support-py311.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* Add support for python 3.11 for deprecator usage. - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* - -**Security:** - -* From d6cc05d70bfe81f5f5e51ebe3109a0fb453aa418 Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Tue, 17 Mar 2026 09:28:32 -0400 Subject: [PATCH 70/77] readd support for python 3.10 --- pyproject.toml | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 3fd75830..ec8ad217 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -14,7 +14,7 @@ maintainers = [ description = "General utilities for analyzing diffraction data" keywords = ['text data parsers', 'wx grid', 'diffraction objects'] readme = "README.rst" -requires-python = ">=3.11, <3.15" +requires-python = ">=3.10, <3.15" classifiers = [ 'Development Status :: 5 - Production/Stable', 'Environment :: Console', @@ -25,6 +25,7 @@ classifiers = [ 'Operating System :: Microsoft :: Windows', 'Operating System :: POSIX', 'Operating System :: Unix', + 'Programming Language :: Python :: 3.10', 'Programming Language :: Python :: 3.11', 'Programming Language :: Python :: 3.12', 'Programming Language :: Python :: 3.13', From 0a68debdca2961a666de8601469211d966932795 Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Tue, 17 Mar 2026 09:29:06 -0400 Subject: [PATCH 71/77] news --- news/py310.rst | 23 +++++++++++++++++++++++ 1 file changed, 23 insertions(+) create mode 100644 news/py310.rst diff --git a/news/py310.rst b/news/py310.rst new file mode 100644 index 00000000..54221a14 --- /dev/null +++ b/news/py310.rst @@ -0,0 +1,23 @@ +**Added:** + +* Added Support for Python 3.10 + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* From 16d9b8967d6abd462a8cc6fcd3fd286a5af96452 Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Tue, 17 Mar 2026 09:51:33 -0400 Subject: [PATCH 72/77] run pre-commit autoupdate --- .pre-commit-config.yaml | 20 ++++++++++---------- 1 file changed, 10 insertions(+), 10 deletions(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 0e4a84d1..f189a945 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -11,7 +11,7 @@ ci: submodules: false repos: - repo: https://github.com/pre-commit/pre-commit-hooks - rev: v4.6.0 + rev: v6.0.0 hooks: - id: check-yaml - id: end-of-file-fixer @@ -21,45 +21,45 @@ repos: - id: check-toml - id: check-added-large-files - repo: https://github.com/psf/black - rev: 24.4.2 + rev: 26.3.1 hooks: - id: black - repo: https://github.com/pycqa/flake8 - rev: 7.0.0 + rev: 7.3.0 hooks: - id: flake8 - repo: https://github.com/pycqa/isort - rev: 5.13.2 + rev: 8.0.1 hooks: - id: isort args: ["--profile", "black"] - repo: https://github.com/kynan/nbstripout - rev: 0.7.1 + rev: 0.9.1 hooks: - id: nbstripout - repo: https://github.com/pre-commit/pre-commit-hooks - rev: v4.4.0 + rev: v6.0.0 hooks: - id: no-commit-to-branch name: Prevent Commit to Main Branch args: ["--branch", "main"] stages: [pre-commit] - repo: https://github.com/codespell-project/codespell - rev: v2.3.0 + rev: v2.4.2 hooks: - id: codespell additional_dependencies: - tomli # prettier - multi formatter for .json, .yml, and .md files - repo: https://github.com/pre-commit/mirrors-prettier - rev: f12edd9c7be1c20cfa42420fd0e6df71e42b51ea # frozen: v4.0.0-alpha.8 + rev: v4.0.0-alpha.8 hooks: - id: prettier additional_dependencies: - "prettier@^3.2.4" # docformatter - PEP 257 compliant docstring formatter - - repo: https://github.com/s-weigand/docformatter - rev: 5757c5190d95e5449f102ace83df92e7d3b06c6c + - repo: https://github.com/PyCQA/docformatter + rev: v1.7.7 hooks: - id: docformatter additional_dependencies: [tomli] From 0d907b44580231823ce25d069ed78e77569f4a1c Mon Sep 17 00:00:00 2001 From: sbillinge <4254545+sbillinge@users.noreply.github.com> Date: Tue, 17 Mar 2026 14:46:41 +0000 Subject: [PATCH 73/77] update changelog --- CHANGELOG.rst | 8 ++++++++ news/py310.rst | 23 ----------------------- 2 files changed, 8 insertions(+), 23 deletions(-) delete mode 100644 news/py310.rst diff --git a/CHANGELOG.rst b/CHANGELOG.rst index dc11a8c5..31873450 100644 --- a/CHANGELOG.rst +++ b/CHANGELOG.rst @@ -4,6 +4,14 @@ Release notes .. current developments +3.7.2 +===== + +**Added:** + +* Added Support for Python 3.10 + + 3.7.1 ===== diff --git a/news/py310.rst b/news/py310.rst deleted file mode 100644 index 54221a14..00000000 --- a/news/py310.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* Added Support for Python 3.10 - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* - -**Security:** - -* From 4032a0f163f0641d010249aa2fb4169ec54624cc Mon Sep 17 00:00:00 2001 From: symscae Date: Thu, 28 May 2026 19:42:35 -0700 Subject: [PATCH 74/77] chore: updated dependencies --- .pre-commit-config.yaml | 6 +++--- news/dependency-update.rst | 23 +++++++++++++++++++++++ src/diffpy/__init__.py | 1 - src/diffpy/utils/parsers/serialization.py | 9 ++++----- src/diffpy/utils/resampler.py | 1 - src/diffpy/utils/wx/gridutils.py | 5 +++-- 6 files changed, 33 insertions(+), 12 deletions(-) create mode 100644 news/dependency-update.rst diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index f189a945..c424bcf7 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -21,7 +21,7 @@ repos: - id: check-toml - id: check-added-large-files - repo: https://github.com/psf/black - rev: 26.3.1 + rev: 26.5.1 hooks: - id: black - repo: https://github.com/pycqa/flake8 @@ -29,7 +29,7 @@ repos: hooks: - id: flake8 - repo: https://github.com/pycqa/isort - rev: 8.0.1 + rev: 9.0.0a3 hooks: - id: isort args: ["--profile", "black"] @@ -59,7 +59,7 @@ repos: - "prettier@^3.2.4" # docformatter - PEP 257 compliant docstring formatter - repo: https://github.com/PyCQA/docformatter - rev: v1.7.7 + rev: v1.7.8 hooks: - id: docformatter additional_dependencies: [tomli] diff --git a/news/dependency-update.rst b/news/dependency-update.rst new file mode 100644 index 00000000..23f5b4a4 --- /dev/null +++ b/news/dependency-update.rst @@ -0,0 +1,23 @@ +**Added:** + +No news needed: updating docformatter, isort and black. Not user facing. + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* diff --git a/src/diffpy/__init__.py b/src/diffpy/__init__.py index 00208e23..99124eeb 100644 --- a/src/diffpy/__init__.py +++ b/src/diffpy/__init__.py @@ -21,7 +21,6 @@ Blank namespace package. """ - from pkgutil import extend_path __path__ = extend_path(__path__, __name__) diff --git a/src/diffpy/utils/parsers/serialization.py b/src/diffpy/utils/parsers/serialization.py index 5acbbe41..46e29d2e 100644 --- a/src/diffpy/utils/parsers/serialization.py +++ b/src/diffpy/utils/parsers/serialization.py @@ -33,9 +33,10 @@ def serialize_data( show_path=True, serial_file=None, ): - """Serialize file data into a dictionary. Can also save dictionary - into a serial language file. Dictionary is formatted as {filename: - data}. + """Serialize file data into a dictionary. + + Can also save dictionary into a serial language file. + Dictionary is formatted as {filename:data}. Requires hdata and data_table (can be generated by load_data). @@ -67,7 +68,6 @@ def serialize_data( dict: Returns the dictionary loaded from/into the updated database file. """ - # compile data_table and hddata together data = {} @@ -191,7 +191,6 @@ def deserialize_data(filename, filetype=None): dict A dictionary read from a serial file. """ - # check if supported type f = pathlib.Path(filename) f_name = f.name diff --git a/src/diffpy/utils/resampler.py b/src/diffpy/utils/resampler.py index 354eb37d..1e0f035d 100644 --- a/src/diffpy/utils/resampler.py +++ b/src/diffpy/utils/resampler.py @@ -141,7 +141,6 @@ def resample(r, s, dr): ------- Returns resampled ``(r, s)``. """ - warnings.warn( ( "The 'resample' function is deprecated and will be removed " diff --git a/src/diffpy/utils/wx/gridutils.py b/src/diffpy/utils/wx/gridutils.py index d94860ca..f585cc41 100644 --- a/src/diffpy/utils/wx/gridutils.py +++ b/src/diffpy/utils/wx/gridutils.py @@ -81,8 +81,9 @@ def getSelectedCells(grid): def limitSelectionToRows(grid, indices): - """Limit selection to the specified row indices. No action for empty - indices. + """Limit selection to the specified row indices. + + No action for empty indices. Parameters ---------- From cfd1c626043972475b1b9daf7cd57b19b2b6e7e9 Mon Sep 17 00:00:00 2001 From: symscae Date: Thu, 28 May 2026 19:53:04 -0700 Subject: [PATCH 75/77] fix news item --- news/dependency-update.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/news/dependency-update.rst b/news/dependency-update.rst index 23f5b4a4..abd1d67a 100644 --- a/news/dependency-update.rst +++ b/news/dependency-update.rst @@ -1,6 +1,6 @@ **Added:** -No news needed: updating docformatter, isort and black. Not user facing. +* No news needed: updating docformatter, isort and black. Not user facing. **Changed:** From 4b7583ea0a97fc63214dbef775160aa766875a3e Mon Sep 17 00:00:00 2001 From: symscae Date: Sun, 31 May 2026 13:01:14 -0700 Subject: [PATCH 76/77] revert docformatter version --- .pre-commit-config.yaml | 3 ++- news/dependency-update.rst | 2 +- 2 files changed, 3 insertions(+), 2 deletions(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index c424bcf7..29a53dfb 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -59,8 +59,9 @@ repos: - "prettier@^3.2.4" # docformatter - PEP 257 compliant docstring formatter - repo: https://github.com/PyCQA/docformatter - rev: v1.7.8 + rev: v1.7.7 hooks: - id: docformatter additional_dependencies: [tomli] args: [--in-place, --config, ./pyproject.toml] + language_version: python3.13 diff --git a/news/dependency-update.rst b/news/dependency-update.rst index abd1d67a..fcb87efa 100644 --- a/news/dependency-update.rst +++ b/news/dependency-update.rst @@ -1,6 +1,6 @@ **Added:** -* No news needed: updating docformatter, isort and black. Not user facing. +* No news needed: updating isort and black. Not user facing. **Changed:** From 33e71bc73f3ad67ba477e801c9543f43e1d80c3b Mon Sep 17 00:00:00 2001 From: symscae Date: Mon, 1 Jun 2026 15:39:37 -0700 Subject: [PATCH 77/77] Revert "revert docformatter version" This reverts commit 4b7583ea0a97fc63214dbef775160aa766875a3e. --- .pre-commit-config.yaml | 3 +-- news/dependency-update.rst | 2 +- 2 files changed, 2 insertions(+), 3 deletions(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 29a53dfb..c424bcf7 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -59,9 +59,8 @@ repos: - "prettier@^3.2.4" # docformatter - PEP 257 compliant docstring formatter - repo: https://github.com/PyCQA/docformatter - rev: v1.7.7 + rev: v1.7.8 hooks: - id: docformatter additional_dependencies: [tomli] args: [--in-place, --config, ./pyproject.toml] - language_version: python3.13 diff --git a/news/dependency-update.rst b/news/dependency-update.rst index fcb87efa..abd1d67a 100644 --- a/news/dependency-update.rst +++ b/news/dependency-update.rst @@ -1,6 +1,6 @@ **Added:** -* No news needed: updating isort and black. Not user facing. +* No news needed: updating docformatter, isort and black. Not user facing. **Changed:**