refactor HF reference config and pretrain defaults#27
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Codecov Report❌ Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #27 +/- ##
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+ Coverage 86.38% 86.48% +0.09%
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Files 125 125
Lines 5650 5690 +40
Branches 522 527 +5
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+ Hits 4881 4921 +40
+ Misses 560 557 -3
- Partials 209 212 +3 ☔ View full report in Codecov by Sentry. |
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Move Hartree-Fock reference settings out of `system.*` so the system config only describes the physical problem and the workflow stages own their SCF reference settings.
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pretrain.*
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system.*topretrain.reference.*so the system block stays physics-only.reference.*configs because HF is needed to get k-points.slogdetfor SCF wavefunctions.