Linting refactoring/2 ruff safe fixes #4
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- currently points to my fork of libdmet which made the library
pip-installable
as soon as PRs
gkclab/libdmet_preview#20
and gkclab/libdmet_preview#21
are merged, we can get rid of custom libdmet versions and just use
their library
- this will now enable testing of the periodic BE code, e.g. chem_dm_kBE_test.py
- Unfortunately there was a bug in the previous custom libdmet
https://github.com/oimeitei/libdmet_preview/blob/main/libdmet/basis_transform/eri_transform.py#L296
C_ao_emb = C_ao_emb[np.newaxis]/(nkpts*(0.75))
should actually be
C_ao_emb = C_ao_emb[np.newaxis] / (nkpts**(0.75))
- this means that the test suite will fail now (as it should)
- introduce QUEMB_SKIP_EXPENSIVE_TESTS environment variable.
sometimes we want to skip expensive tests even outside GitHub
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one task in #54 the command was `ruff check --fix .` Only safe fixes where applied https://docs.astral.sh/ruff/linter/#fix-safety
now DMRG and UHF should fail
from safe fix
no BE1 for density matching possible
both `fragment_mo` and `embedding` fail
currently fails because of scratch dir mess
(And it actually works) :-D
set OMP_NUM_THREAD=1 makes the MO-coefficients deterministic pyscf/pyscf#2243 thanks Minsik :-)
Due to gkclab/libdmet_preview#20 gkclab/libdmet_preview#21 we can finally use again the canonical libdmet
Apparently the MO coefficients still differ, while the energy is spot on. It most likely results from near-degeneracies and free rotations between occupied orbitals. the test probably requires to supply MO coefficients
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Apply safe fixes of
ruff