Linting refactoring/1 pep8 #2
Closed
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
- 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
Actions
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
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
Reformat files to adhere to PEP8.