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

3.6.1-rc.1

What's Changed

• style: update to CODE-OF-CONDUCT.rst, requirements/tests.text and docs/ according to new group standard. by @ycexiao in #351
• docs: fix the example of using DiffractionObject.get_array_index in the documentation by @ycexiao in #354
• Fix: let DiffractionObject.get_array_index to use xtype from its inputs. by @ycexiao in #356
• docs: fix the diffpy.utils.transforms.d_to_tth example by @ycexiao in #357

Full Changelog: 3.6.1-rc.0...3.6.1-rc.1

3.6.1-rc.0

What's Changed

• docs: remove extra line break in 3.6.0 changelog.rst by @bobleesj in #317
• chore: synchronize readme and index of docs by @sbillinge in #318
• update flake8, black and isort to set line length limit to 79 by @ycexiao in #326
• skpkg: update github workflows to skpkg standards by @cadenmyers13 in #341
• skpkg: doc migration by @cadenmyers13 in #342
• skpkg: misc config and other file changes by @cadenmyers13 in #344
• skpkg: merge migration branch into main by @cadenmyers13 in #346

New Contributors

• @ycexiao made their first contribution in #326

Full Changelog: 3.6.0...3.6.1-rc.0

3.6.0

Added:

• unit tests for initializing DiffractionObject with empty array in xarray and yarray
• function to return the index of the closest value to the specified value in an array.
• functions to convert between d and q
• catch division by zero warning messages in tests
• functionality to raise useful warning and error messages during angular conversion between two theta and q
• Improved API documentation in DiffractionObject methods and properties using the NumPy docstring format and PEP 256
• validate xtype belongs to XQUANTITIES during DiffractionObject init
• Group's Pytest practices for using @pytest.mark.parametrize in test_diffraction_objects.py
• unit tests for add operation for DiffractionObject
• Better wording on the capture user info functionality
• Spelling check via Codespell in pre-commit
• prettier pre-commit hook for automatic linting of .yml, .json, and .md files
• Function that can be used to compute muD (absorption coefficient) from a file containing an absorption profile
  from a line-scan through the sample
• sbillinge username as the authorized admin for GitHub release workflow in build-wheel-release-upload.yml
• function to compute x-ray attenuation coefficient (mu) using XrayDB
• class docstring for DiffractionObject
• docforamtter in pre-commit for automatic formatting of docstrings to PEP 257
• Function nsinterp for automatic interpolation onto the Nyquist-Shannon grid.
• functionality to return the 2D array based on the specified xtype
• functionality in dump to allow writing data on dspace
• addition, multiplication, subtraction, and division operators between two DiffractionObject instances or a scalar value with another DiffractionObject for modifying yarray (intensity) values.
• functionality to rescale diffraction objects, placing one on top of another at a specified point
• new feature in scale_to(): default scaling is based on the max q-value in each diffraction object.
• functions to convert between d and tth
• unit test for expected warning when no wavelength is provided for DiffractionObject init
• copy() method for DiffractionObject instance
• docstrings for on_q, on_tth, on_d, and dump in diffraction_objects.py.
• prevent direct modification of all_arrays using @property
• Information on how to update the default user information
• Example docs for basic DiffractionObject usage
• deploy github pages documentation on pre-release
• Gettable id property to DiffractionObject

Changed:

• Refactor get_user_info to separate the tasks of getting the info from config files
  and creating config files when they are missing.
• test comment format with compact style without extra line for each comment
• Rename input_scattering_quantity to input_data in DiffractionObject init
• refactor q_to_tth() and tth_to_q() into diffpy.utils.transforms to make them available outside
  DiffractionObject
• Moved resampler out of parsers, new path is diffpy.utils.resampler
• Rename the isfloat function to is_number, and move it to the diffpy/utils/utilsvalidators.py directory
• arrays and attributes now can be inserted when a DiffractionObject is instantiated
• data are now stored as a (len(x),4) numpy array with intensity in column 0, the q, then tth, then d
• DiffractionObject.on_q, ...on_tth and ...on_d are now methods and called as DiffractionObject.on_q() etc.`
• \tests directory tree to match \src
• DiffractionObject's "id" property renamed to "uuid"
• DiffractionObject requires 3 input parameters of xarray, yarray, xtype, to be instantiated. It can be instantiated with empty arrays.
• Paths in our documentation reflect changes made in code.
• Enumerated list for the different ways to set user information

Deprecated:

• resample function in resampler. Replaced with wsinterp with better functionality.
• Diffraction_object class, renamed to DiffractionObject

Fixed:

• additional information to users to relieve frustration in finding how to update global config
• Unittest to Pytest migration for test_loaddata.py
• file paths of the test files according to new \tests directory tree
• Typo for get_package_info example
• return type of get_array_index method in DiffractionObject to return integer instead of list

Removed:

• scattering_objects layer in importing diffraction_objects
• user_config.py. Replaced by _load_config and check_and_build_global_config in tools.py.
• Relative imports in parser's init.py
• set_angles_from_list, set_angles_from, set_qs_from_range methods in DiffractionObject

3.6.0rc4

What's Changed

• doc: simon tweaks on the docs before release by @sbillinge in #315

Full Changelog: 3.6.0rc2...3.6.0rc4

3.6.0rc3

What's Changed

• docs: deploy docs on github pre-release with tag push by @bobleesj in #310

Full Changelog: 3.6.0rc0...3.6.0rc3

3.6.0rc2

What's Changed

• docs: deploy docs on github pre-release with tag push by @bobleesj in #310

Full Changelog: 3.6.0rc0...3.6.0rc2

3.6.0rc1

What's Changed

• Add commas in keywords in pyproject.toml by @bobleesj in #142
• Configure automatic spelling check via codespell within pre-commit by @alisnwu in #152
• add xtype=d in dump function by @yucongalicechen in #153
• Add Codecov secret to .github/workflows/tests-on-pr.yml to use Codecov by @bobleesj in #159
• Added extra information in warning for better capturing of user info by @alisnwu in #149
• Recut - update release checklist and job names by @bobleesj in #162
• Move resampler out of parsers, remove relative paths for import by @alisnwu in #164
• Add conda-forge release checklist to GitHub Issue template by @bobleesj in #166
• Update release_checklist.md - use fourigui 0.2.0 version by @bobleesj in #168
• Documentation update by @Sparks29032 in #169
• Reorganized test files to match src folder structure by @alisnwu in #171
• Deprecate Diffraction_object, rename to DiffractionObject (new clean PR) by @bobleesj in #172
• Use pytest for test_loaddata.py by @bobleesj in #179
• q_to_tth & tth_to_q by @yucongalicechen in #178
• refactor the transforms out of DiffractionObjects by @sbillinge in #184
• Remove scattering_objects folder for importing DiffractionObjects by @bobleesj in #189
• move tests to top level directory by @sbillinge in #190
• DiffractionObject can now be instantiated directly by @sbillinge in #193
• Use @property to prevent direct modification of all_arrays by @bobleesj in #196
• d_to_q, q_to_d by @yucongalicechen in #197
• test function for get_angle_index by @yucongalicechen in #191
• test function on_xtype by @yucongalicechen in #192
• add d_to_tth, tth_to_d by @yucongalicechen in #199
• Add New release checklist BG standard including python -m build and twine check dist/* by @bobleesj in #203
• Add copy() method for DiffractionObject by @bobleesj in #204
• More info on updating global config for users by @alisnwu in #208
• Check valid x and y array lenghts and xtypes in insert_scattering_quantity by @bobleesj in #209
• Remove unused test util functions for comparing two dicts, use __eq__ to compare DiffractionObjects by @bobleesj in #214
• Rename input_scattering_quantity to input_data in DiffractionObject init by @bobleesj in #215
• Add doc build GitHub CI yml file by @bobleesj in #217
• Add gettable id property to DiffractionObject by @bobleesj in #216
• Improve wsinterp docstrings and test function by @bobleesj in #221
• 1. Capture no wavelength UserWarning for test_q_to_thh method 2) discuss passing variables to @pytest.mark.parametrize by @bobleesj in #225
• tests for scale_to by @yucongalicechen in #211
• Refactor test-on-xtype test function by @bobleesj in #231
• Remove set_angles_from_list, set_angles_from, set_qs_from_range by @bobleesj in #233
• add deprecation warning to resample function by @alisnwu in #234
• Add function for Nyquist-Shannon grid interpolation by @Sparks29032 in #235
• docs for transformers module by @yucongalicechen in #237
• Do not allow an empty instance of DiffractionObject - require xarrays yarrays xtype by @bobleesj in #228
• Refactor test_transfor.py: pass variables to pytest parametrize, use conftest.py for common error messages by @bobleesj in #236
• updated tools example doc with better get_user_info example by @alisnwu in #242
• simon tweaks to tools example by @sbillinge in #243
• Rename doc files and fix typos by @yucongalicechen in #246
• docs for diffraction objects by @yucongalicechen in #249
• Simon tweaks to DO examples by @sbillinge in #252
• fix diffraction objects docs typos by @yucongalicechen in #254
• Refactor test_scale_to function - continue to establish good practices by @bobleesj in #255
• Remove 6 pytest warnings with capturing wavelength warnings by @bobleesj in #259
• Refactor division by zero error test in test_tth_to_d by @bobleesj in #260
• Catch wavelength=none warnings in DiffractionObject by @bobleesj in #261
• Fix all remaining divide by zero pytest warnings by @bobleesj in #262
• Apply prettier to pre-commit for automatic linting of .md .yaml files by @bobleesj in #263
• Continue refactor test functions, replace UC to C in test_transforms.py by @bobleesj in #266
• refactor to separate getting info and creating config files by @sbillinge in #264
• Add class docstring for DiffractionObject by @bobleesj in #265
• add docs for check_and_build_global_config() by @yucongalicechen in #270
• Improve test comments under @pytest.mark.parametrize in test_diffraction_objects.py by @bobleesj in #273
• Improve pytest parametrize comments for test_transform.py by @bobleesj in #275
• Use compact test comment style for each case under @pytest.mark.parametrize by @bobleesj in #277
• Apply docformatter in pre-commit for PEP 257 docstring auto format, no manual modifications made by @bobleesj in #272
• Config updater workflow by @sbillinge in #267
• Rename id to uuid in DiffractionObject by @bobleesj in #271
• Fix get_array_index returns int instead of list in DiffractionObject by @bobleesj in #283
• Add two test cases for init DiffractionObject with empty xarray and yarray values by @bobleesj in #284
• improve comments for test_scale_to by @yucongalicechen in #280
• Refactor __add__ operation in DiffractionObject and add tests by @bobleesj in #285
• feat: Support *, /, - operations between two DiffractionObjects or scalar by @bobleesj in #293
• feat: muD calculator by @yucongalicechen in #292
• compute mu by @yucongalicechen in #278
• add new features in scale_to() so user can run without an x-value by @yucongalicechen in #289
• fix: compare values and shape of xarray values before applying operations between 2 DiffractionObjects by @bobleesj in #299
• docs: add examples for operations by @yucongalicechen in #297
• refactor: separate isfloat into a new file within validators.py and rename to is_number by @bobleesj in #301
• docs: improve docstring based on group standards in diffraction_objects.py transforms.py by @bobleesj in #300
• fix: Add sbillinge as the designated authorized user for release in build-wheel-release-upload.yml by @bobleesj in #305
• fix: remove user_config.py by @yucongalicechen in #303
• docs: add docstrings for on_d, on_q, on_tth, and dump by @yucongalicechen in #307

Full Changelog: 3.5.0...3.6.0rc1

3.6.0rc0

What's Changed

• Add commas in keywords in pyproject.toml by @bobleesj in #142
• Configure automatic spelling check via codespell within pre-commit by @alisnwu in #152
• add xtype=d in dump function by @yucongalicechen in #153
• Add Codecov secret to .github/workflows/tests-on-pr.yml to use Codecov by @bobleesj in #159
• Added extra information in warning for better capturing of user info by @alisnwu in #149
• Recut - update release checklist and job names by @bobleesj in #162
• Move resampler out of parsers, remove relative paths for import by @alisnwu in #164
• Add conda-forge release checklist to GitHub Issue template by @bobleesj in #166
• Update release_checklist.md - use fourigui 0.2.0 version by @bobleesj in #168
• Documentation update by @Sparks29032 in #169
• Reorganized test files to match src folder structure by @alisnwu in #171
• Deprecate Diffraction_object, rename to DiffractionObject (new clean PR) by @bobleesj in #172
• Use pytest for test_loaddata.py by @bobleesj in #179
• q_to_tth & tth_to_q by @yucongalicechen in #178
• refactor the transforms out of DiffractionObjects by @sbillinge in #184
• Remove scattering_objects folder for importing DiffractionObjects by @bobleesj in #189
• move tests to top level directory by @sbillinge in #190
• DiffractionObject can now be instantiated directly by @sbillinge in #193
• Use @property to prevent direct modification of all_arrays by @bobleesj in #196
• d_to_q, q_to_d by @yucongalicechen in #197
• test function for get_angle_index by @yucongalicechen in #191
• test function on_xtype by @yucongalicechen in #192
• add d_to_tth, tth_to_d by @yucongalicechen in #199
• Add New release checklist BG standard including python -m build and twine check dist/* by @bobleesj in #203
• Add copy() method for DiffractionObject by @bobleesj in #204
• More info on updating global config for users by @alisnwu in #208
• Check valid x and y array lenghts and xtypes in insert_scattering_quantity by @bobleesj in #209
• Remove unused test util functions for comparing two dicts, use __eq__ to compare DiffractionObjects by @bobleesj in #214
• Rename input_scattering_quantity to input_data in DiffractionObject init by @bobleesj in #215
• Add doc build GitHub CI yml file by @bobleesj in #217
• Add gettable id property to DiffractionObject by @bobleesj in #216
• Improve wsinterp docstrings and test function by @bobleesj in #221
• 1. Capture no wavelength UserWarning for test_q_to_thh method 2) discuss passing variables to @pytest.mark.parametrize by @bobleesj in #225
• tests for scale_to by @yucongalicechen in #211
• Refactor test-on-xtype test function by @bobleesj in #231
• Remove set_angles_from_list, set_angles_from, set_qs_from_range by @bobleesj in #233
• add deprecation warning to resample function by @alisnwu in #234
• Add function for Nyquist-Shannon grid interpolation by @Sparks29032 in #235
• docs for transformers module by @yucongalicechen in #237
• Do not allow an empty instance of DiffractionObject - require xarrays yarrays xtype by @bobleesj in #228
• Refactor test_transfor.py: pass variables to pytest parametrize, use conftest.py for common error messages by @bobleesj in #236
• updated tools example doc with better get_user_info example by @alisnwu in #242
• simon tweaks to tools example by @sbillinge in #243
• Rename doc files and fix typos by @yucongalicechen in #246
• docs for diffraction objects by @yucongalicechen in #249
• Simon tweaks to DO examples by @sbillinge in #252
• fix diffraction objects docs typos by @yucongalicechen in #254
• Refactor test_scale_to function - continue to establish good practices by @bobleesj in #255
• Remove 6 pytest warnings with capturing wavelength warnings by @bobleesj in #259
• Refactor division by zero error test in test_tth_to_d by @bobleesj in #260
• Catch wavelength=none warnings in DiffractionObject by @bobleesj in #261
• Fix all remaining divide by zero pytest warnings by @bobleesj in #262
• Apply prettier to pre-commit for automatic linting of .md .yaml files by @bobleesj in #263
• Continue refactor test functions, replace UC to C in test_transforms.py by @bobleesj in #266
• refactor to separate getting info and creating config files by @sbillinge in #264
• Add class docstring for DiffractionObject by @bobleesj in #265
• add docs for check_and_build_global_config() by @yucongalicechen in #270
• Improve test comments under @pytest.mark.parametrize in test_diffraction_objects.py by @bobleesj in #273
• Improve pytest parametrize comments for test_transform.py by @bobleesj in #275
• Use compact test comment style for each case under @pytest.mark.parametrize by @bobleesj in #277
• Apply docformatter in pre-commit for PEP 257 docstring auto format, no manual modifications made by @bobleesj in #272
• Config updater workflow by @sbillinge in #267
• Rename id to uuid in DiffractionObject by @bobleesj in #271
• Fix get_array_index returns int instead of list in DiffractionObject by @bobleesj in #283
• Add two test cases for init DiffractionObject with empty xarray and yarray values by @bobleesj in #284
• improve comments for test_scale_to by @yucongalicechen in #280
• Refactor __add__ operation in DiffractionObject and add tests by @bobleesj in #285
• feat: Support *, /, - operations between two DiffractionObjects or scalar by @bobleesj in #293
• feat: muD calculator by @yucongalicechen in #292
• compute mu by @yucongalicechen in #278
• add new features in scale_to() so user can run without an x-value by @yucongalicechen in #289
• fix: compare values and shape of xarray values before applying operations between 2 DiffractionObjects by @bobleesj in #299
• docs: add examples for operations by @yucongalicechen in #297
• refactor: separate isfloat into a new file within validators.py and rename to is_number by @bobleesj in #301
• docs: improve docstring based on group standards in diffraction_objects.py transforms.py by @bobleesj in #300
• fix: Add sbillinge as the designated authorized user for release in build-wheel-release-upload.yml by @bobleesj in #305
• fix: remove user_config.py by @yucongalicechen in #303
• docs: add docstrings for on_d, on_q, on_tth, and dump by @yucongalicechen in #307

Full Changelog: 3.5.0...3.6.0rc0

3.5.0

Added:

• Support for Python 3.13

Removed:

• Support for Python 3.10