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Change log

1.6.0 - 2024-11-04

Dependencies

  • PseudoPotentialData: Adapt to caching changes in aiida-core==2.6 [bcc0129]
  • PseudoPotentialData: Change return type of get_objects_to_hash [6d1459b]
  • Fix broken import of aiida.manage.configuration.Config [647194b]

Devops

  • Make use of the improved fixtures in aiida-core [a73028f]

Documentation

  • Correct example snippet for creating a pseudo family [6d5afb6]
  • Explicitly state that AiiDA's Group API and CLI can be used [8b2d464]

1.5.0 - 2023-12-22

Changes

  • PseudoPotentialData: Base hash only on file content and element [26a23aa]

Dependencies

Devops

  • Package: Merge tests and pre-commit extras into dev [9ff55c1]
  • Pre-commit: Update flynt [3f86c30]
  • Pre-commit: Update pre-commit version and hook config [92e1c24]
  • Pre-commit: Add formatters for TOML and YAML files [357fc45]
  • Pre-commit: Switch to ruff for linting and formatting [ff01083]

1.4.0 - 2023-10-25

Features

  • CLI: Enable install --download-only without available profile [ef146e7]

1.3.0 - 2023-10-18

Features

  • CLI: Add install --from-download for sssp and pseudo-dojo [ea1cca9]

Documentation

  • Update requirements of docs extra [69e5959]
  • Improve section on installing custom archive [78d06b0]
  • Add how to migrate from legacy UPF family [279d930]
  • Add more information on migrating from legacy aiida-core [c44aa73]

1.2.0 - 2023-08-23

Features

1.1.0 - 2023-06-20

Features

1.0.1 - 2023-05-08

Fixes

  • CLI: Change Critical to Report if family exists in install command [3887762]

Dependencies

  • Update pre-commit requirement isort==5.12.0 [d3b494e]

Devops

  • Update compatibility matrix in README.md [c04a7a7]
  • Update Python version and setup-python action in CI/CD [a62ce90]
  • Docs: Update the URL for the aiida-core intersphinx inventory [6756d1b]
  • Docs: Update Python version on RTD to 3.11 [853adbf]

1.0.0 - 2023-01-24

As the package has been in production for quite some while, the current state, which was already released with v0.9.0, is released as the first stable major version. The only change is the removal of a workaround that was added to v0.6.0 for backwards-compatibility.

Changes

  • RecommendedCutoffMixin: Remove workaround for stringency units [#147]

0.9.0 - 2023-01-05

Features

  • Add support for SSSP v1.2 [#144]

0.8.0 - 2022-11-08

Features

  • PsmlData: add parsing of Z-valence from file [#125]
  • CLI: reduce the load time significantly [#142]
  • CLI: filter cutoffs from JSON file for family cutoffs set [#132]
  • CLI: block family cutoffs set for established families [#134]

Dependencies

  • Update to be compatible with aiida-core~=2.1 [#136]
  • Add support for Python 3.11 [#139]

Devops

  • Update all pre-commit dependencies [#124]
  • Update dependency pylint==2.15.5 [#137]
  • Refactor: remove use of deprecated distutils module [#126]
  • Refactor: replace tmpdir fixture with tmp_path [#127]
  • Refactor: remove use of os.path in favor of pathlib [#128]
  • Docs: remove manual addition of package to sys.path [#129]
  • Docs: add acknowledgements [#133]
  • Tests: address warnings [#138]

0.7.0 - 2022-04-28

Fixes

  • CLI: Fix bug in install family when downloading from URL [#110]
  • CLI: Replace SSSP link to legacy MC Archive [#110]

Changes

  • Use typing.NamedTuple for pseudo family configurations [#111]

Dependencies

  • Add compatibility with aiida-core==2.0 [#120]
  • Update Python compatibility: drop Python 3.6 and 3.7, add support for Python 3.10 [#117]
  • Update and pin pylint==2.13.7 [#116]

Tests

  • Do not rely on actual URL to test install family [#112]

Devops

  • Adopt PEP 621 and move build spec to pyproject.toml [#118]
  • Move the source directory into src/ [#121]
  • Add GitHub Actions workflow for continuous deployment [#123]
  • Add compatibility matrix README.md [#122]
  • Add proper file extension to license file [#119]
  • Update the pre-commit configuration [#113]

0.6.3 - 2021-08-23

Fixes

  • CLI: update base URL to SSSP files on Materials Cloud [#104]

Devops

  • Dependencies: remove temporary upper limit for sqlalchemy [#73]
  • Dependencies: put upper limit on psycopg2-binary [#106]

0.6.2 - 2021-05-17

This release comes with the addition of the first version of the online documentation. It is now also possible to construct a new pseudopotential data node from a filepath on disk instead of a bytestream.

Features

  • CLI: add support for units to family show [#97]
  • PseudoPotentialData: allow str or Path for source argument [#98]

Improvements

  • RecommendedCutoffMixin: improve error messages [#86]
  • Docs: add first version of documentation [#88]

0.6.1 - 2021-05-04

This release contains two changes that would be breaking, but the CutoffsFamily was only intended for testing purposes and the command line option flag changes are unlikely to break code. Therefore this is released as a patch version such that plugins do not have to update their version requirements which are often limited to a particular minor version.

Features

  • CLI: allow folder on disk for aiida-pseudo install family and add the -P/--pseudo-type option to define the pseudopotential data plugin to be used [#80]

Changes

  • Rename CutoffsFamily to CutoffsPseudoPotentialFamily [#82]
  • CLI: change the -F/--archive-format to -f/--archive-format and -T/--family-type to -F/--family-type [#80]

0.6.0 - 2021-04-13

The biggest change in this release is the addition of explicit units for the recommended cutoffs of pseudopotential families that support it. Before, the cutoffs always had to be specified in electronvolt, but now it is possible to define cutoffs in a variety of energy units. To facilitate that a single family can specify multiple sets of cutoffs at different "stringencies", with optionally different units, the interface of RecommendedCutoffMixin.set_cutoffs had to be changed. Instead of taking a dictionary with the cutoffs for all stringencies in one go, it now takes the dictionary of cutoffs for a single stringency. Pseudopotential families that were installed with aiida-pseudo>=0.4.0 should continue to function properly.

Features

  • RecommendedCutoffMixin: store the unit of cutoffs in extras [#57]
  • Add the VpsData plugin [#44]
  • CLI: add recommended cutoffs to aiida-pseudo show [#52]
  • CLI: add the aiida-pseudo family cutoffs set command [#55][#67][#71]
  • CLI: add --download-only option to automatic family install commands [#65]
  • Docs: add troubleshooting section to the README.md [#60]

Fixes

  • PseudoDojoFamily: skip repo files with unsupported extension [#48]

Changes

  • CLI: move aiida-pseudo show to aiida-pseudo family show [#58]
  • RecommendedCutoffMixin: set only one stringency with set_cutoffs [#72]](#72)

Refactoring

  • CLI: refactor download code from automated install commands [#69]

0.5.0 - 2021-01-13

Changes

  • PseudoDojo: remove support for v0.3 and enable fixed v0.4 families [#39]
  • PseudoDojo: enable PAW based families and lower dual factors [#42]

0.4.0 - 2020-12-09

This release significantly changes the design of the plugin with respect to how families are subclassed for different pseudopotential formats. Before, for each pseudopotential format, one would have to create a specific subclass of a family for it to be able to store pseudopotentials of the type. This quickly becomes untractable as more real different family types are added, such as the SSSP and Pseudo Dojo. Instead, each family class can now support any number of pseudopotential types. However, each instance of a family will only ever host a single type of pseudopotential and not multiple.

Features

  • Add support for the Pseudo Dojo pseudopotential families [#26]
  • Add support for the JTH XML format through the JthXmlData data plugin [#37]
  • PseudoPotentialData: add the get_or_create classmethod [#33]
  • PseudoPotentialData: add the get_entry_point_name classmethod [#30]
  • PseudoPotentialFamily: allow support of multiple pseudo formats [#31]
  • Update the README.md with simple instructions and design explanation [#34]

Changes

  • RecommendedCutoffMixin: require electronvolts for cutoffs [#35]
  • PseudoPotentialFamily: add the pseudo_type extra [#31]
  • Remove pseudo potential family plugins for specific file formats [#31]

Fixes

  • PseudoPotentialFamily: override remove_nodes and clear [#29]

0.3.0 - 2020-11-17

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 - 2020-10-26

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 - 2020-10-07

First release of aiida-pseudo.