supported non-orthogonal cells for amber/md#276
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njzjz wants to merge 3 commits intodeepmodeling:masterfrom
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supported non-orthogonal cells for amber/md#276njzjz wants to merge 3 commits intodeepmodeling:masterfrom
njzjz wants to merge 3 commits intodeepmodeling:masterfrom
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Codecov Report❌ Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## master #276 +/- ##
==========================================
- Coverage 82.41% 82.39% -0.03%
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Files 67 67
Lines 5955 5957 +2
==========================================
Hits 4908 4908
- Misses 1047 1049 +2 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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wanghan-iapcm
requested changes
May 9, 2022
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wanghan-iapcm
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Could you please add a UT for the non-orthogonal cells?
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
for more information, see https://pre-commit.ci
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calls an external method
ase.geometry.cellpar_to_cell. I am not sure if someone could rewrite it...