0.3.0

Added:

• Functionalities to estimate mu*D theoretically.
• Added published reference to README.rst.
• Fast calculation supports values up to muD = 7
• Recookiecut with updated scikit-package to enable docs preview in PRs.
• Updated package standards to scikit-package 0.3.0.
• Added cookiecutter.json file for the package update command.
• Functionality to read wavelength and anode type directly from a diffpy configuration file.
• Utility and example documentation for tools module.
• Gooey support so that the app can be run with GUI
• Coverage report in each PR
• doi in Readme for papers.
• Support for independent variables other than two-theta.
• new subcommand applymud to run the original absorption correction process through CLI.
• Utility and example documentation for the main module.
• Added documentation for new CLI updates.
• Documentation for functions module.
• Spelling check via Codespell in pre-commit
• Python 3.13 support
• Functionality in load_user_info to enable user to enter an ORCID.

Changed:

• Default to brute-force computation when muD < 0.5 or > 7.
• Print a warning message instead of error, explicitly stating the input muD value
• Functions that use DiffractionObjectindiffpy.utils` to follow the new API.
• Workflow for loading wavelength - raise an error when both wavelength and anode type are specified.
• Readme: muD now requires the --mud flag instead of a required argument.
• Made muD an optional argument and provided different options (manually entry / z-scan file path) for users to specify muD
• Increased the number of significant figures for wavelength and separated values for Ka1 and Ka2.
• hyphens / underscores format according to new scikit-package group standard.
• GitHub workflows for renamed test file.
• Return a ValueError if no wavelength is found on config file or if its not specified.
• Compartmentalize commands into the subcommands mud, zscan, and sample. See documentation for more info.
• Changed doc to docs and CODE_OF_CONDUCT.rst to CODE-OF-CONDUCT.rst to comply with scikit-package standards.
• All function docstrings and tests to be more informative, incorporating new ORCID function and improving overall clarity.

Fixed:

• duplicated wavelength information in output files

Removed:

• Remove the import of extend_path from pkgutil in diffpy/init.py since we are not strictly following the Python namespace package convention.

0.3.0-rc.1

What's Changed

• docs: Fix API Docs rendering by @cadenmyers13 in #219

Full Changelog: 0.3.0-rc.0...0.3.0-rc.1

0.3.0-rc.0

What's Changed

• remove wavelength from loading metadata by @yucongalicechen in #123
• Implement xtype other than tth by @yucongalicechen in #120
• add codespell by @yucongalicechen in #125
• Recut - codecov in PR, release checklist by @bobleesj in #127
• Add conda-forge release checklist to GitHub Issue template by @bobleesj in #128
• Use pip install in GitHub CI to support Gooey for Python 3.13 conda env by @bobleesj in #134
• Install libgtk for linux CI runner to build wxpython by @bobleesj in #136
• add gooey support by @yucongalicechen in #130
• Support 3.12 CI - conda install wxPython, pip install gooey - to prevent building wxPython by @bobleesj in #137
• Support Python 3.13 with wxPython 3.13 support on Conda-forge by @bobleesj in #139
• rename variables in mud_calculator.py and write more informative docstring by @yucongalicechen in #146
• rename x to dz in mud_calculator.py and decrease error tolerance for tests by @yucongalicechen in #147
• fix: update functions related to diffpy.utils update by @yucongalicechen in #151
• feat: Update docstrings and tests, introduce orcid argument by @yucongalicechen in #154
• fix: re-cookiecut to follow new group standard by @yucongalicechen in #156
• fix: update wavelengths by @yucongalicechen in #155
• docs: for functions module by @yucongalicechen in #163
• feat: new wavelength workflow by @yucongalicechen in #162
• feat: increase fast cal to muD=7 by @yucongalicechen in #170
• feat: make muD optional and have different options for specifying muD by @yucongalicechen in #168
• feat: config workflow for wavelength / anode type by @yucongalicechen in #169
• docs: for tools by @yucongalicechen in #172
• refactor: Remove the import of extend_path from pkgutil in diffpy/__init__.py by @bobleesj in #176
• feat: options for estimating muD theoretically by @yucongalicechen in #173
• docs: for main module and also serves as a quick-start tutorial by @yucongalicechen in #177
• feat: doi in readme, new group standard format by @yucongalicechen in #180
• recut using scikit-package to allow docs preview by @yucongalicechen in #190
• chore: renamed test.txt to tests.txt by @Frankiecesco510 in #194
• feat: add applymud subcommand by @yucongalicechen in #196
• skpkg: Update names to fit scikit-package naming convention by @cadenmyers13 in #205
• refactor: New cli for labpdfproc by @cadenmyers13 in #208
• skpkg: run package update for scikit-package 0.3.0 by @cadenmyers13 in #212
• doc: Add published paper to README by @cadenmyers13 in #214
• doc: Add documentation reflecting new CLI by @cadenmyers13 in #215
• CI: Use tests-on-pr.yml from skpkg 0.3.0 and pip installing gooey by @cadenmyers13 in #217
• fix: load runtime data using importlib.resources.files by @cadenmyers13 in #216

New Contributors

• @Frankiecesco510 made their first contribution in #194

Full Changelog: 0.2.0...0.3.0-rc.0

0.2.0

Added:

• Support for Python 3.13

Removed:

• Support for Python 3.10

0.2.0rc0

What's Changed

• update pyproject.toml for python 3.13 by @yucongalicechen in #117

Full Changelog: 0.1.3...0.2.0rc0

0.1.3

Added:

• generate package API doc
• redo cookiecutter to add issue templates and update readme

0.1.3rc0

What's Changed

• Generate Package API doc by @yucongalicechen in #106
• recut by @yucongalicechen in #112

Full Changelog: 0.1.2...0.1.3rc0

0.1.2rc0

What's Changed

• implement fast_cve module by @yucongalicechen in #86
• add dynamic dependency and add back labpdfproc command by @yucongalicechen in #89
• minor fixes by @yucongalicechen in #93
• add news file for adding polynomial interpolation by @yucongalicechen in #95
• correct output directory docstring by @yucongalicechen in #96
• compute_cve by @yucongalicechen in #92
• add back background description and an example of instruction in README.rst by @yucongalicechen in #97
• Move tests folder by @yucongalicechen in #99
• estimate mu*D from z-scan file by @yucongalicechen in #101
• Redo cookiecutter by @yucongalicechen in #102
• Use pip packages under pip.txt by @bobleesj in #103

New Contributors

• @bobleesj made their first contribution in #103

Full Changelog: 0.1.1...0.1.2rc0

0.1.2

Added:

• polynomial interpolation as the default method for cve computation.

Fixed:

• add PyPI packages under pip.txt

0.1.1

Full Changelog: 0.1.0...0.1.1