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CederGroupHub / chgnet

Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
https://doi.org/10.1038/s42256-023-00716-3
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Use `MaterialsProject2020Compatibility` to correct final energy in `fine_tuning.ipynb` #46

Closed janosh closed 1 year ago

janosh commented 1 year ago

The major change in this PR are these cells in examples/fine_tuning.ipynb. Looks small but took 1 pymatgen PR to implement check_potcar=False and 2 more to fix bugs for structures with oxidation states.

Screenshot 2023-07-21 at 2 01 37 PM

codacy-production[bot] commented 1 year ago

Coverage summary from Codacy

Merging #46 (3120759bd102d8224e857e9d29de2b8c1744ec89) into main (e6d18cf2acfad1746cdd3a380a6c2b7b9637c5a4) - See PR on Codacy

Coverage variation Diff coverage
Report missing for e6d18cf2acfad1746cdd3a380a6c2b7b9637c5a4[^1] ∅
Coverage variation details | | Coverable lines | Covered lines | Coverage | | ------------- | ------------- | ------------- | ------------- | | Common ancestor commit (e6d18cf2acfad1746cdd3a380a6c2b7b9637c5a4) | Report Missing | Report Missing | Report Missing | | | Head commit (3120759bd102d8224e857e9d29de2b8c1744ec89) | 1163 | 881 | 75.75% | **Coverage variation** is the difference between the coverage for the head and common ancestor commits of the pull request branch: ` - `
Diff coverage details | | Coverable lines | Covered lines | Diff coverage | | ------------- | ------------- | ------------- | ------------- | | Pull request (#46) | 0 | 0 | **∅ (not applicable)** | **Diff coverage** is the percentage of lines that are covered by tests out of the coverable lines that the pull request added or modified: `/ * 100%`

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[^1]: Codacy didn't receive coverage data for the commit, or there was an error processing the received data. Check your integration for errors and validate that your coverage setup is correct.