Enable whole testsuite #1
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- 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
mscho527
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Nov 20, 2024
docs/requirements.txt
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iirc, readthedocs.io (at least the way it is configured now) pulls only from this file. since the website isn't pulling from this repo for now, it should be fine, but we should keep this in mind.
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ok, then I would still rather use the setup.py as reference and not redundantly define dependencies. (if possible)
purely cosmetic PEP8 conformance
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mscho527
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.github/workflows/quemb_unittest.yml
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| ruff format --diff || true # for the moment we want to report always report success | ||
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otherwise, the changes look good to me! @mcocdawc
thanks Minsik :-)
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Enable automatic installation of dependencies, i.e.
libdmet.Enable nearly the whole test suite for GitHub Actions; i.e. I removed most conditional executions based on GITHUB_ACTIONS. Replaced the check for the GITHUB_ACTIONS environment variable with a check for QUEMB_SKIP_EXPENSIVE_TESTS, after all sometimes we also want to skip expensive tests in another environment.
Moved both packages into subdirectories of a src/ directory.
This way we are forced to actually install for the test-suite and don't miss it anymore, if the automatic build-process gets broken. (As it was the case because of double python_requires arguments)
The GitHub actions are prepared to enable ruff linting and code analysis as part of the test suite:
As soon as the
|| trueis removed we will have linting enforced and conditionally execute the test-suite only if static analysis actually succeeded.similar to oimeitei/quemb#53