Pyiron-atomistics

Latest version: v0.4.17

Safety actively analyzes 613460 Python packages for vulnerabilities to keep your Python projects secure.

Scan your dependencies

Page 1 of 6

0.2.41

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

0.2.40

- Vasp Outcar: elegant split of electronic and ionic steps [556](https://github.com/pyiron/pyiron_atomistics/pull/556)

0.2.39

- Add save in ElasticTensor ([551](https://github.com/pyiron/pyiron_atomistics/pull/551))
- Raising errors when restart files don't exist ([422](https://github.com/pyiron/pyiron_atomistics/pull/422))
- Save more input variables in calc_md ([547](https://github.com/pyiron/pyiron_atomistics/pull/547))
- Support cube files without atoms ([526](https://github.com/pyiron/pyiron_atomistics/pull/526))

0.2.38

- Store VASP volumes as numpy arrays ([546](https://github.com/pyiron/pyiron_atomistics/pull/546))
- Adjust n_print to be at most max_iter in calc_minimize ([541](https://github.com/pyiron/pyiron_atomistics/pull/541))
- Check SPHInX output class format_black integration ([534](https://github.com/pyiron/pyiron_atomistics/pull/534))
- Improve Murngahan ([531](https://github.com/pyiron/pyiron_atomistics/pull/531))
- Revert "include DataConatiner check" ([533](https://github.com/pyiron/pyiron_atomistics/pull/533))
- include DataConatiner check ([514](https://github.com/pyiron/pyiron_atomistics/pull/514))
- Dependency updates: [538](https://github.com/pyiron/pyiron_atomistics/pull/538), [#537](https://github.com/pyiron/pyiron_atomistics/pull/537), [#536](https://github.com/pyiron/pyiron_atomistics/pull/536), [#543](https://github.com/pyiron/pyiron_atomistics/pull/543), [#548](https://github.com/pyiron/pyiron_atomistics/pull/548)

0.2.37

- Remove _QhullUser import ([527](https://github.com/pyiron/pyiron_atomistics/pull/527))
- Add pint as dependency ([529](https://github.com/pyiron/pyiron_atomistics/pull/529))
- Some docstrings for phono ([447](https://github.com/pyiron/pyiron_atomistics/pull/447))
- Dependency updates: [522](https://github.com/pyiron/pyiron_atomistics/pull/522), [#523](https://github.com/pyiron/pyiron_atomistics/pull/523), [#524](https://github.com/pyiron/pyiron_atomistics/pull/524)

0.2.36

- Update Readthedocs ([519](https://github.com/pyiron/pyiron_atomistics/pull/519))
- Selected animation ([513](https://github.com/pyiron/pyiron_atomistics/pull/513))
- Spx refactor ([505](https://github.com/pyiron/pyiron_atomistics/pull/505))
- Make codebase black ([507](https://github.com/pyiron/pyiron_atomistics/pull/507) and [#517](https://github.com/pyiron/pyiron_atomistics/pull/517))
- Dependency updates: [494](https://github.com/pyiron/pyiron_atomistics/pull/494), [#515](https://github.com/pyiron/pyiron_atomistics/pull/515), [#516](https://github.com/pyiron/pyiron_atomistics/pull/516), [#510](https://github.com/pyiron/pyiron_atomistics/pull/510), [#503](https://github.com/pyiron/pyiron_atomistics/pull/503), [#509](https://github.com/pyiron/pyiron_atomistics/pull/509), [#520](https://github.com/pyiron/pyiron_atomistics/pull/520)

Page 1 of 6

© 2024 Safety CLI Cybersecurity Inc. All Rights Reserved.