Aiida-vasp

Latest version: v3.1.1

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3.0.1

--------
**Changed**
- New structure of the Read The Docs configure file to enable more recent Python versions and successful documentation builds.

3.0.0

--------
**Added**
- ``AiiDA>=2.0`` support.

- Python 3.11 support.

- ``pyproject.toml`` support.

- Option to ommit a static run in the relax workflow.

- Support for generalized k-point grids.

- Wrappers for the moved parsers.

**Changed**
- Updated documentation.

- Necessary changes to support ``AiiDA>=2.3``.

- LICENSE file to reflect plugin work in recent years.

- Dependency of ``parsevasp~=3.2``.

- Contact info and author info.

**Removed**
- Python 3.7 support.

- ``pymatgen`` dependency.

- Remaining parsers moved to ``parsevasp``.

2.2.0

--------

**Added**
- Error handlers for the ACWF study, disabled by default to retain backwards compatibility. These
offer bare minimum, basically changing `ALGO` and `NBANDS` in case that is needed due to lack of
electronic convergence.

**Changed**
- Deviates from the `develop` branch and releases `>2` from commit `837870c4f0080434955a491b269858caa9243005` and forward.
- Removed pylint requirement in CI.

2.1.1

--------

**Changed**
- Bugfix to handle NaN values in parsed entries.

- Removed `fermi_level` and `symmetries` are removed from default `misc` quantities to avoid stalling relaxation jobs etc.

- Fix to the DOSCAR parser to not fail when spin-orbit couplings have been enabled.

- Fixes the convergence workchain so that a final relaxation is possible.

- Fixes the convergence workchain lack of the structure not being exposed as an input.

- Fixes the convergence workchain in cases where a plane wave cutoff was supplied, the plane wave convergence tests
were still executed.

- Fixes parsing of DOSCAR when the data for the partial density of states is not available.

- Removed version pinning on postgresql install for GitHub Action tests.

2.1.0

--------

**Added**
- The ``metadata.label`` and ``metadata.description`` is now passed from the ``VaspWorkChain`` to the ``VaspCalculation``.

- Possibilities to skip ``INCAR`` tag validation altogether.

- Recommended plane wave cutoff and k-point grid is now set as an output on the ``ConvergeWorkChain``.

**Changed**
- Bugfix in the check for electronic and ionic convergence for the run status.

- Bugfix in the stream output of the ``vasp_output`` file, which is now always printed without adding redirection to the executable.

- Bugfix pertaining to the matching of ``POTCAR`` data and hash upon. Fixes import and linking issues.

- Bugfix for the passing of selective dynamics.

- Parser has been re-factored.

- Pinned AiiDA to latest available version on PyPI for the CI.

2.0.0

--------

**Added**
- A new dedicated parameter namespace ``incar`` override namespace that is to be used when utilizing the existing workchain stack to supply ``INCAR`` tags directly (needs to be valid).

- Possibility to control selective dynamics with the ``positions_dof`` flag.

- Added possibility to parse magnetization.

- Added framework to parse errors and warnings (notifications) from VASP.

- Nightly test runs against AiiDA core develop.

- Symbols are properly attached to ``BandsData``.

**Changed**
- Updated dependencies, in particular ``parsevasp`` to enable additional parsing of streams, selective dynamics and magnetization.

- Renamed override parameter namespace from ``vasp`` to ``incar``.

- Fixed warnings related to missing context on file open etc.
- We now instead use a positive match when copying files from the restart folder so that only the required files are copying. This removes possible failures related to the restarted job failing while the parser believes the vasprun.xml etc. is okey (but in reality is from the previous run).

- Fixed missing yaml files.

- We do not allow the install of AiiDA core 1.4.0 and 1.4.1 due to a bug that caused ``POTCAR`` to be present in the repository.

- Removed ``py`` dependencies.

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