Skip to content

Latest commit

 

History

History
38 lines (26 loc) · 2.15 KB

CHANGELOG.md

File metadata and controls

38 lines (26 loc) · 2.15 KB

Change log

0.3.0

Features

  • Add support for Python 3.9 [#21]
  • RecommendedCutoffMixin: add concept of stringency levels [#20]
  • UpfData: automatically parse the Z valence from the file [#24]

Fixes

  • PseudoPotentialFamily.get_pseudos: maintain structure kind names [#20]

0.2.0

Changes

  • PseudoPotentialFamily.get_pseudos: turn arguments into keyword only [#7]

Features

  • Add support for the PSF format through the PsfData data plugin [2156b45f]
  • Add support for the PSML format through the PsmlData data plugin [2156b45f]
  • Add support for the PSP8 format through the Psp8Data [#11]
  • Add the PsfFamily group plugin for PSF pseudo potential families [2156b45f]
  • Add the PsmlFamily group plugin for PSML pseudo potential families [2156b45f]
  • Add the Psp8Family group plugin for PSP8 pseudo potential families [#11]
  • PseudoPotentialFamily: deduplicate existing pseudos [#5]

Fixes

  • PseudoPotentialData: maintain correct signature for store method

Devops

  • Pre-commit: move pylint conf to pyproject.toml [2156b45f]
  • Pre-commit: replace old format string interpolation with f-strings [302fb105]

0.1.0

First release of aiida-pseudo.