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Releases: nomad-coe/atomistic-parsers

v1.0.4

29 Jan 10:55
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What's Changed

Full Changelog: v1.0.3...v1.0.4

v1.0.3

13 Jan 12:14
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What's Changed

Major changes

Minor changes

Patches

  • fixed problematic parsing of traj files from ase in #140
  • updated MDAnalysis version in #138
  • updated other dependencies in #137
  • updated typing-extension in #136
  • updated citation info in #135

Full Changelog: v1.0.2...v1.0.3

Zenodo publish

27 Sep 16:27
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cff added (#133)

Co-authored-by: jrudz <[email protected]>

Improved Input Parsing

13 Sep 15:32
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  • new str_to_input_parameters() function for more complete log parsing
  • restricted MDAnalysis and Gromacs versions for tpr parsing (MDAnalysis == 2.x.x, Gromacs != 2024.x)

Initial release

11 Sep 18:27
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Use pypi pkgs (#128)

* Use pypi pkgs

* Fix pyproject