supported non-orthogonal cells for amber/md#276
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njzjz wants to merge 3 commits intodeepmodeling:develfrom
Draft
supported non-orthogonal cells for amber/md#276njzjz wants to merge 3 commits intodeepmodeling:develfrom
njzjz wants to merge 3 commits intodeepmodeling:develfrom
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Codecov Report
@@ Coverage Diff @@
## devel #276 +/- ##
==========================================
- Coverage 81.48% 81.45% -0.04%
==========================================
Files 61 61
Lines 5143 5145 +2
==========================================
Hits 4191 4191
- Misses 952 954 +2
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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...