Code

Aims profile update#313

Code

Merged

bernstei merged 26 commits intomainlibAtoms/workflow:mainfrom aims_profile_updatelibAtoms/workflow:aims_profile_updateCopy head branch name to clipboardJun 14, 2024

+101-155

Commits

Commits on Jun 4, 2024

• update constructing aims profile if command or species dir are given

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  35246d6

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• fix typos

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• "profile" can also be provided among kwargs, no overwritting

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• typo in variable name

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Commits on Jun 5, 2024

• typos

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• resotre util function that is used by other calculators than aims

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• trial asev3.23 test and dropping modification of ase keywords

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Commits on Jun 10, 2024

• update aims tests to work with ase's config file

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• add xfails until qe is upated

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• update CI tests to use latest pip ase version

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• bug fixes in unit tests

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• partial docs update

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• finish doc updates

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• undo removing ace fitting docs

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• debug github CI

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Commits on Jun 11, 2024

• docs typos

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• specify ase version for CI

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• specify a dummy aims command directly, not via an ase configuration

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Commits on Jun 12, 2024

• move wst test to a subdirectory

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• change my mind about the name

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• more specific name to the test configuration

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• rename/move local test scripts

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Commits on Jun 13, 2024

• remove imported unused warnings

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Commits on Jun 14, 2024

• update ase version and docs

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• Tweak text on wfl-ase version compatibility in README and top level docs file

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• typos

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