PyMatgenStructureFormat with from_system method #626
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Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## devel #626 +/- ##
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+ Coverage 83.66% 83.67% +0.01%
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Files 79 80 +1
Lines 6989 7006 +17
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+ Hits 5847 5862 +15
- Misses 1142 1144 +2 ☔ View full report in Codecov by Sentry. |
…data into pymatgen_from_system
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…data into pymatgen_from_system
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njzjz
approved these changes
Apr 3, 2024
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Now the PyMatgenStructureFormat doesn't support the from_system method.
This PR adds this method, enabling users to convert the pymatgen.core.Structure to the dpdata format, which is convenient when you use pymatgen.transformations to build the atomic model.