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…/deploy-pypi Deploys the package to PyPI after a version bump. Fixes bug related to missing data files in the MANIFEST after refactoring to `dftinputgen`.
…x/add-datafiles Hotfix: add datafiles to distribution
… defaults (ie. slab.calc = GPAW())
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@hegdevinayi Instead of having set GPAW functions for the scripts (bulk_opt, relax, etc..), do you think it would make sense to take a similar approach as to the calculator settings where there are presets, but the user can also provide their own custom GPAW function as well? Might be one way to make things more generalizable |
- fix imports in generated gpaw scripts - change func name bulk_opt(_hcp) to optimize_bulk(_hcp) - fix restart logic in generated gpaw scripts - update tests
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