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pyiron / pyiron_gui

Extended graphical user interface (GUI) for pyiron the integrated development environment (IDE)
https://pyiron.org
BSD 3-Clause "New" or "Revised" License
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Bump pyiron-atomistics from 0.4.17 to 0.5.0 #322

Closed dependabot[bot] closed 5 months ago

dependabot[bot] commented 5 months ago

Bumps pyiron-atomistics from 0.4.17 to 0.5.0.

Release notes

Sourced from pyiron-atomistics's releases.

pyiron_atomistics 0.5.0

What's Changed

Full Changelog: https://github.com/pyiron/pyiron_atomistics/compare/pyiron_atomistics-0.4.18...pyiron_atomistics-0.5.0

pyiron_atomistics 0.4.18

What's Changed

Full Changelog: https://github.com/pyiron/pyiron_atomistics/compare/pyiron_atomistics-0.4.17...pyiron_atomistics-0.4.18

Changelog

Sourced from pyiron-atomistics's changelog.

Unreleased

  • Add ploting functions from pyiron_contrib to StructureContainer (#710)

pyiron_atomistics-0.2.41

  • Symmetrize vectors (#576)
  • Rename unit test workflow (#572)
  • Add cache to StructureStorage.get_elements (#568)
  • Modify where number of bond types is chosen from (#561)
  • dont write kpoints file (#558)
  • replace triu by triu_indices (#539)
  • Dependency updates: #573, #560, #559, #562

pyiron_atomistics-0.2.40

  • Vasp Outcar: elegant split of electronic and ionic steps #556

pyiron_atomistics-0.2.39

  • Add save in ElasticTensor (#551)
  • Raising errors when restart files don't exist (#422)
  • Save more input variables in calc_md (#547)
  • Support cube files without atoms (#526)

pyiron_atomistics-0.2.38

  • Store VASP volumes as numpy arrays (#546)
  • Adjust n_print to be at most max_iter in calc_minimize (#541)
  • Check SPHInX output class format_black integration (#534)
  • Improve Murngahan (#531)
  • Revert "include DataConatiner check" (#533)
  • include DataConatiner check (#514)
  • Dependency updates: #538, #537, #536, #543, #548

pyiron_atomistics-0.2.37

  • Remove _QhullUser import (#527)
  • Add pint as dependency (#529)
  • Some docstrings for phono (#447)
  • Dependency updates: #522, #523, #524

pyiron_atomistics-0.2.36

pyiron_atomistics-0.2.35

  • High index surfaces (#400)

... (truncated)

Commits
  • eb0dc01 Merge pull request #1356 from pyiron/atomistics_dict
  • dd2196d Merge pull request #1355 from pyiron/atoms_dict
  • 6c0ce59 Merge pull request #1370 from pyiron/dependabot/pip/pyiron-base-0.8.0
  • 32dd717 Merge pull request #1347 from pyiron/ffix
  • ab2fe60 Update environment.yml
  • 8415b06 Add tests for VaspBase.restart
  • 741f443 Raise VaspCollectError and catch it in restart
  • b9f017d Rename VASP test files
  • a9040d4 aborted vasp job files
  • c3bfb2a Merge pull request #1369 from pyiron/dependabot/pip/phonopy-2.22.1
  • Additional commits viewable in compare view


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dependabot[bot] commented 5 months ago

Superseded by #326.