Dgl nagl update #13
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Dgl nagl update #13
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Codecov ReportAttention:
Additional details and impacted files@@ Coverage Diff @@
## main #13 +/- ##
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- Coverage 93.47% 61.77% -31.71%
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Files 11 12 +1
Lines 276 259 -17
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- Hits 258 160 -98
- Misses 18 99 +81 ☔ View full report in Codecov by Sentry. |
bismuthadams1
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Oct 22, 2024
* update to nagl main and add new charge models * add charge checkpoint files * update workflows and lint * run isort * fix lint action, update env for missing nagl deps * fix pip install command * remove plugin tests for now, fix lint install * update lint workflow * fix python setup * fix flake8 errors
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This PR updates nagl-mbis to be compatible with the main branch of nagl and adds two newly trained models to mbis charges and a model jointly trained to mbis charges and the scf dipole.
Notes: