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Add NEBCalculator with M3GNet and CHGNet example notebook #13

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merged 24 commits into from
Dec 11, 2023

remove NEB path cif files to save space

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Merged

Add NEBCalculator with M3GNet and CHGNet example notebook #13

remove NEB path cif files to save space
ecfbe15
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Codecov / codecov/patch failed Dec 11, 2023 in 0s

91.48% of diff hit (target 99.11%)

View this Pull Request on Codecov

91.48% of diff hit (target 99.11%)

Annotations

Check warning on line 54 in matcalc/neb.py

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@codecov codecov / codecov/patch

matcalc/neb.py#L54 

Added line #L54 was not covered by tests

Check warning on line 131 in matcalc/neb.py

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@codecov codecov / codecov/patch

matcalc/neb.py#L129-L131 

Added lines #L129 - L131 were not covered by tests
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