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Pull Request Overview
This PR fixes issues with the prescript operation by removing problematic package dependencies and improving dependency handling. The changes address runtime dependency installation and conditional logic for dispersion corrections.
- Removes
dftd3andpycparserfrom hardcoded python_packages list and installsdftd3dynamically via pre_script - Updates dispersion correction logic to handle None values and corrects parameter naming
- Adds conditional execution for manual approval workflow step
Reviewed Changes
Copilot reviewed 3 out of 3 changed files in this pull request and generated 3 comments.
| File | Description |
|---|---|
| lambench/workflow/dflow.py | Removes hardcoded dependencies and adds dynamic installation via pre_script |
| lambench/models/ase_models.py | Fixes dispersion correction conditional check and parameter naming |
| .github/workflows/run.yml | Adds conditional execution for manual approval step |
Codecov Report❌ Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #354 +/- ##
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Coverage 65.89% 65.89%
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Files 35 35
Lines 1589 1589
Branches 189 189
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Hits 1047 1047
Misses 500 500
Partials 42 42 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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