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Add support for 'deepmd/mixed' format with dpdata.MultiSystems #422
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I've added unittest for this, but I'm wondering where to add the docs. |
Codecov ReportBase: 82.39% // Head: 82.35% // Decreases project coverage by
📣 This organization is not using Codecov’s GitHub App Integration. We recommend you install it so Codecov can continue to function properly for your repositories. Learn more Additional details and impacted files@@ Coverage Diff @@
## devel #422 +/- ##
==========================================
- Coverage 82.39% 82.35% -0.04%
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Files 67 68 +1
Lines 5963 6182 +219
==========================================
+ Hits 4913 5091 +178
- Misses 1050 1091 +41
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The docs can be automatically generated in https://deepmodeling--422.org.readthedocs.build/projects/dpdata/en/422/formats.html |
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I find the UT is trivial: All systems has the same types and numbers of atoms. Please provide tests for the cases
- systems has the same total number of atoms but different atom types,
- systems has different total numbers of atoms,
and see if your code is working as it was designed.
The doc for the mix type is also missing. Please provide the doc.
…_size' in dump func.
for more information, see https://pre-commit.ci
Add support for 'deepmd/mixed' format with dpdata.MultiSystems
dpdata.MultiSystems.to_deepmd_mixed('dir_name_mixed')
dpdata.MultiSystems.load_systems_from_file('dir_name_mixed', fmt='deepmd/mixed')