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2025.5.0

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@newville newville released this 17 May 14:48
· 131 commits to main since this release
7fee6a9

The version adds initial support for generating input files for FDMNES. This is a large refactoring for much of the use of pymatgen, which is expected to be the basis for refactoring the Feff-input-generating code too.

Other changes and bugfixes:

  • add Jupyter notebook examples
  • add check for successful download of larger (26Mb) AMCSD database, and fail gracefully.
  • add github actions to automatically run tests
  • fixed printing ipots for Feff output
  • fixed typo in web layout.html