3.7.1

Added:

• Add support for python 3.11 for deprecator usage.

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

3.7.0-rc.0

What's Changed

• Normalize paths before assert by @Tieqiong in #359
• fix: fix docstring to interpolate right entry. by @stevenhua0320 in #361
• fix: fix format of docstring to have no warning in html build by @stevenhua0320 in #362
• feat: add @deprecated decorator by @cadenmyers13 in #363
• fix: fix import to right file in examples by @stevenhua0320 in #364
• fix: fix deprecator to exactly match python 3.13 API by @cadenmyers13 in #366
• fix: add real data into example by @stevenhua0320 in #365
• feat: Deprecation message helper by @cadenmyers13 in #367
• scikit:recut diffpy.utils using latest scikit-package. by @stevenhua0320 in #369
• fix: Remove API for calculating mu from packing fraction by @cadenmyers13 in #370
• build: Add support for python 3.14 and drop for python 3.11 by @stevenhua0320 in #374
• deprecator by @sbillinge in #373
• depr tests by @sbillinge in #372
• docs: Mu calculation documentation by @cadenmyers13 in #375
• V3.7.0 by @cadenmyers13 in #377
• doc: Api docs for 3.7.0 by @cadenmyers13 in #379
• bug: docstring print statement bug by @cadenmyers13 in #380

New Contributors

• @stevenhua0320 made their first contribution in #361

Full Changelog: 3.6.1...3.7.0-rc.0

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