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Draft: Use external Package for FHI-aims IO interface #4260
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Draft: Use external Package for FHI-aims IO interface #4260
tpurcell90
wants to merge
15
commits into
materialsproject:master
from
tpurcell90:use-pyfhiaims-for-aims-io
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consistent number of #
updating parsers
Move that to pyfhiaims
…into use-pyfhiaims-for-aims-io
restults seemed to have change, so fixing that
Add optional aims reqirement of pyfhiaims
Should skip aims test without the optional dependency
If the idea is to move FHI aims to a new external package, I think it should be done completely. Then there is no need for the unit tests to be done here. It can be done in the new package. We can also remove all the FHI related test files. |
Okay that is reasonable, I will move the tests there. |
Tests will be done in pyfhiaims as per @shyuep request
aims not apart of optional as it's not needed in tests
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Summary
Major changes:
Todos
If this is work in progress, what else needs to be done?
Checklist
ruff
.mypy
.duecredit
@due.dcite
decorators to reference relevant papers by DOI (example)Tip: Install
pre-commit
hooks to auto-check types and linting before every commit: