Cp2k-input-tools

Latest version: v0.9.1

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0.9.1

* chores

0.9.0

* basissets: add support for new-style All-Electron basis sets
* cp2kgen: add `--zip` option, similar to Python's zip function
* reorganize basisset and pseudo datatypes dir (although should remain compatible)
* basissets: add parsing and converting options from CRYSTAL07 format
* reformat code as part of the move from pyflake to ruff
* bump minimal required Python version to 3.9
* update and fix LSP implementation
* update to Pydantic 2+
* resolved some code smells

0.8.2

* fix issue with `base_dir` and click v7's `path_type`, thanks to yakutovicha for the initial fix
* bump pre-commit tools, mypy, fix some style issues

0.8.1

* fix error when parsing values with an 'internal_cp2k' default unit (54)
* give more info when encountering parser errors for basisset data

0.8.0

`PseudopotentialData`/`BasisSetData`:

* Ue `pydantic.BaseModel` instead of dataclasses wrapper.
* This fixes an issue with default values provided for example for the `nlcc` for Pseudos attribute.
* `from_dict` helper is still provided but deprecated, the `type_hooks` parameter gets ignored.
* Some fields can now be loaded with both their name and their alias (`coeffs` vs `coefficients`),
which was the motivation for the `type_hooks` in the first place.
* Drop `dacite` requirement.

0.7.3

* `PseudopotentialData`/`BasisSetData`: expose dacites `type_hooks` for field aliasing
* fix a typing issue

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