Release notes

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 DiffractionObject` in diffpy.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.

0.2.0

Added:

  • Support for Python 3.13

Removed:

  • Support for Python 3.10

0.1.3

Added:

  • generate package API doc

  • redo cookiecutter to add issue templates and update readme

0.1.2

Added:

  • polynomial interpolation as the default method for cve computation.

Fixed:

  • add PyPI packages under pip.txt

0.1.1

0.1.1

0.1.0

Initial release of labPDFproc. Please see README and documentation for details