usnistgov / jarvis

JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ https://www.youtube.com/watch?v=2-XHeC8gbeY
https://pages.nist.gov/jarvis/
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improvement: add `Atoms.clone()` and `remove sites by indices`, including in-place. Use `develop` branch for the PR. #315

Closed timurbazhirov closed 8 months ago

timurbazhirov commented 8 months ago

@knc6 The action is awaiting approval to run, it seems:

Screenshot 2024-03-20 at 12 07 30 PM

knc6 commented 8 months ago

Could you try the following: pip install black black -l 79 jarvis/core/atoms.py (and any other files you modified) add, commit,push

timurbazhirov commented 8 months ago

OK, should be done now. We can also consider a pre-commit hook to lint before each commit similar to https://github.com/Exabyte-io/express/blob/dev/.pre-commit-config.yaml.

knc6 commented 8 months ago

I found a couple of issues with the PR, which should be resolved by now: 1) for numpy array, simple assert doesnt work e.g. np.testing.assert_array_equal(Si2.coords, Si.coords) is needed, 2) for remove_sies_by_indices there was a not statement missing in the if statement.

timurbazhirov commented 8 months ago