Fix unused args #59

mcocdawc · 2024-12-11T15:54:58Z

Joint PR of all of us to remove unused args (or explicitly ignore them)

re-enable rest of ruff checks

related to #57 #58

- removed mo_coeff, mo_occ and similars from `solve_uccsd` because it is redundantly passed via `mf` - removed `be_iter`. related to #58 - explicitly ignored the missing `enuc` and `pot`. related #53

(!) fixed kbe/pfrag

got rid of pert_list, pert_h and similar unused arguments

fixes more ARG errors in kbe

removed unused arguments and cleaned redundant if-else branches

mcocdawc

let's discuss in person @mscho527

src/quemb/kbe/pbe.py

src/quemb/shared/external/cphf_utils.py

mscho527

amazing work team @mcocdawc @lweisburn @aalexiu @bhanscam @ShaunWeatherly

mcocdawc added 4 commits December 11, 2024 10:23

fixed ARG errors in shared

1c1c1cf

fixed ARG error in molbe/ube.py

6305e87

fixed a lot of ARG errors in molbe

b0569aa

- removed mo_coeff, mo_occ and similars from `solve_uccsd` because it is redundantly passed via `mf` - removed `be_iter`. related to #58 - explicitly ignored the missing `enuc` and `pot`. related #53

removed unused pfrag.energy method

d42c8bb

mcocdawc requested review from mscho527, lweisburn, bhanscam and aalexiu December 11, 2024 15:54

mcocdawc added 19 commits December 11, 2024 11:09

explicitly ignore unused *args in lambda

47ef0b4

fixed molbe.misc ARG errors

629ed07

fixed mbe

41f1c22

fixed lo ARG errors

1146db1

removed pert_h

f24c680

(!) fixed kbe/pfrag

fixed remaining ARG issues in molbe helper

18b2613

got rid of pert_list, pert_h and similar unused arguments

fixed missing mol argument in localize calls

0406fa1

removed ereturn and ebe_hf from be_func_parallel

d965e60

fixed nonexisting argument in get_scfObj call

4b4660b

fixed remaining issues in molbe

dbdc3d0

removed use_cumulant arg also from some kbe functions

b9dd48a

fixes more ARG errors in kbe

fixed some more ARG errors in kbe

34f3f25

removed unused argument in kbe.lo_k

36155b2

fixed a wrong call to initialize in kbe BE

a1130d1

fixed ARG errors in kbe.lo

20e1b4b

cleaned up autofrag

9f1e9e8

removed unused arguments and cleaned redundant if-else branches

fixed last remaining ARG errors

85308f1

reenabled other ruff errors

a4cd499

improved docstring of kbe localize

51f9cfe

mcocdawc changed the title ~~WIP: Fix unused args~~ Fix unused args Dec 11, 2024

mcocdawc commented Dec 11, 2024

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src/quemb/kbe/pbe.py Outdated Show resolved Hide resolved

src/quemb/shared/external/cphf_utils.py Show resolved Hide resolved

added in missing mo_energy initialisation in kbe BE

3f55c12

wrote the threshholding in get_full_u_batch nicer

c849142

mscho527 mentioned this pull request Dec 11, 2024

Revisit thresholds and checks used in CPHF #63

Open

mscho527 approved these changes Dec 11, 2024

View reviewed changes

mcocdawc added 2 commits December 11, 2024 16:43

fix another passed in argument autofrag

800fbdd

corrected wrong docstring

e2a3a5c

mcocdawc merged commit 8d84357 into main Dec 11, 2024
4 checks passed

mcocdawc deleted the fix_unused_args branch December 11, 2024 22:00

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Fix unused args #59

Fix unused args #59

mcocdawc commented Dec 11, 2024 •

edited

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Fix unused args #59

Fix unused args #59

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mcocdawc commented Dec 11, 2024 • edited Loading

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mcocdawc commented Dec 11, 2024 •

edited

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