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UBE update - #166

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lweisburn wants to merge 31 commits into
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ube_update
Open

UBE update#166
lweisburn wants to merge 31 commits into
mainfrom
ube_update

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@lweisburn

@lweisburn lweisburn commented May 14, 2025

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Updating UBE to work with current versions of PySCF and numpy

@lweisburn
lweisburn marked this pull request as ready for review July 25, 2025 18:45
@mscho527 mscho527 mentioned this pull request Aug 6, 2025
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@lnorthcote lnorthcote mentioned this pull request Aug 11, 2026
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@lnorthcote
lnorthcote force-pushed the ube_update branch 2 times, most recently from 4694b2b to 101779b Compare August 14, 2026 16:00
lnorthcote
lnorthcote reviewed Aug 14, 2026
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Comment thread src/quemb/scripts/__init__.py

@lnorthcote lnorthcote Aug 14, 2026

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Not sure whether the HFCC script should be in this /scripts/ folder I made or somewhere else. Let me know if I should move it somewhere else.

@mscho527 mscho527 Aug 17, 2026

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I think this is fine; example probably also works, but I don't have a strong preference either way

lnorthcote
lnorthcote reviewed Aug 14, 2026
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Comment thread src/quemb/.gitignore Outdated

@lnorthcote lnorthcote Aug 14, 2026

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Also not sure about this, I just wanted to get rid of the diff. I made an example call file but that's not needed for everyone else so I can also move it to one of my own folders.

@lnorthcote
lnorthcote force-pushed the ube_update branch 2 times, most recently from 8f38652 to 9f5ccab Compare August 14, 2026 19:50
lweisburn and others added 18 commits August 14, 2026 15:53
@lweisburn Lea Northcote
remove UBE df option
784ab7e
@lweisburn Lea Northcote
remove UBE df option
d85a8a8
@lweisburn Lea Northcote
adding equal_bath option
c84bb88
@lweisburn Lea Northcote
remove unused doc options
2ad2cc8
@lweisburn Lea Northcote
update UBE test
882fd14
@lweisburn Lea Northcote
update (but not fix) tests and fix equal_bath
45903b5
@lweisburn Lea Northcote
fix uhf energy change in misc
7ce2e31
@lweisburn Lea Northcote
get rid of redundant uhf_full_e and remove prints
9bb980a
@lweisburn Lea Northcote
more standardized hf_etot
560e681
@lweisburn Lea Northcote
modify test targets
eb168de
@lweisburn Lea Northcote
add schmidt_decomposition description
ad440fc
Lea Northcote
fix bath augmentation out-of-bounds for open-shell systems
efa0394
Lea Northcote
add urdm1_fullbasis for spin density assembly from BE-UCCSD fragments
6888abb
Lea Northcote
save mo_coeff_uccsd on fragment after UCCSD for RDM assembly
fabaf6d
Lea Northcote
UBE: Parallel RDM propagation, DF support, bug fixes
62410d7
Lea Northcote
scripts: Add ube_hfcc as console entry point
5e155e2
Lea Northcote
fix: convert zip to list in oneshot parallel path so rdm1__ is stored…
d4407f1 
… correctly
Lea Northcote
Fix no-op os.system() call in be_func_parallel and be_func_parallel_u…
77ca4fb 
…: OMP_NUM_THREADS must be set via os.environ in the parent process before Pool creation for forked workers to inherit it
mscho527
mscho527 requested changes Aug 17, 2026
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Thanks for the fixes, Lea & Leah! I have some requested changes & questions, but great work!

Comment thread src/quemb/molbe/be_parallel.py
Comment thread src/quemb/molbe/mbe.py
Comment thread src/quemb/molbe/ube.py Outdated
Comment thread src/quemb/molbe/ube.py Outdated
Comment thread src/quemb/molbe/ube.py Outdated
Comment thread src/quemb/molbe/ube.py
Comment thread src/quemb/scripts/__init__.py

@mscho527 mscho527 Aug 17, 2026

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I think this is fine; example probably also works, but I don't have a strong preference either way

Comment thread tests/ube-oneshot_test.py
Comment thread tests/ube-oneshot_test.py
@cariluo cariluo linked an issue Aug 19, 2026 that may be closed by this pull request
add test coverage of run_solver_u() #279
Open
Lea Northcote added 10 commits August 20, 2026 10:35
Lea Northcote
Use fobj.mo_coeffs consistently with BE instead of redundant mo_coeff…
5aca29b 
…_uccsd
Lea Northcote
Assert custom PySCF ERI support before opposite-spin transform can fa…
fe78296 
…il late
Lea Northcote
Replace use_df bool with int_transform from UBE
917b129
Lea Northcote
Fix equal_bath assert checks, activate new test set (Test B) and add …
45be38c 
…the old baseline tests (Test A)
Lea Northcote
Fix Sphinx doc build: use :python: role instead of broken :func: refe…
6489d08 
…rence to private _convert_eri_gen
Lea Northcote
Activate Test B for the three passing hexene tests, cation frozen is …
13717d9 
…known to fail
Lea Northcote
Gate anion_frz BE2 as known to fail
d2b6447
Lea Northcote
ruff formatting
1f6c6ed
Lea Northcote
Fix urdm1_fullbasis(): Apply fragment projector in local embedding sp…
c6a54ea 
…ace before expanding to full AO basis, not after
Lea Northcote
Fix formatting
95961df
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add test coverage of run_solver_u()

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@lweisburn @mscho527 @lnorthcote