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refactor HF reference config and pretrain defaults#27

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AllanChain wants to merge 4 commits into
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improve-pretrain
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refactor HF reference config and pretrain defaults#27
AllanChain wants to merge 4 commits into
mainfrom
improve-pretrain

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@AllanChain

@AllanChain AllanChain commented Apr 28, 2026

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  • Move HF reference settings from system.* to pretrain.reference.* so the system block stays physics-only.
  • Support specifying PySCF verbosity and other parameters.
  • Default HF is unrestricted (UHF/KUHF) unless the method selects RHF/KRHF.
  • Use HF distribution for pretraining by default.
  • Use a constant learning rate for pretraining by default.
  • Solid evaluation includes reference.* configs because HF is needed to get k-points.
  • Handle empty spin blocks in slogdet for SCF wavefunctions.

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codecov-commenter commented Apr 28, 2026

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Codecov Report

❌ Patch coverage is 89.18919% with 8 lines in your changes missing coverage. Please review.
✅ Project coverage is 86.48%. Comparing base (786f080) to head (f42a0a2).
✅ All tests successful. No failed tests found.

Files with missing lines Patch % Lines
src/jaqmc/app/solid/workflow.py 76.47% 2 Missing and 2 partials ⚠️
src/jaqmc/utils/atomic/scf.py 81.81% 2 Missing and 2 partials ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main      #27      +/-   ##
==========================================
+ Coverage   86.38%   86.48%   +0.09%     
==========================================
  Files         125      125              
  Lines        5650     5690      +40     
  Branches      522      527       +5     
==========================================
+ Hits         4881     4921      +40     
+ Misses        560      557       -3     
- Partials      209      212       +3     

☔ View full report in Codecov by Sentry.
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@AllanChain AllanChain force-pushed the improve-pretrain branch 2 times, most recently from 9a76a8e to 66d45ef Compare April 28, 2026 01:34
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.
Comment thread docs/systems/molecule/index.md Outdated
@AllanChain AllanChain changed the title move HF reference config under pretrain.* refactor HF reference config, defaults, and SCF edge cases May 5, 2026
@AllanChain AllanChain changed the title refactor HF reference config, defaults, and SCF edge cases refactor HF reference config and SCF defaults May 5, 2026
@AllanChain AllanChain changed the title refactor HF reference config and SCF defaults refactor HF reference config and pretrain defaults May 5, 2026
@AllanChain AllanChain marked this pull request as draft June 12, 2026 02:26
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3 participants