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@github-actions github-actions released this 04 Mar 13:29
0.3.0
a645d40

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.
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