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oimeitei / quemb

QuEmb is an open-source tool for efficient quantum chemistry simulation of large molecules and solids (1D and 2D periodic systems) via bootstrap embedding technique.
Apache License 2.0
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Tests failing in main #50

Open mcocdawc opened 3 weeks ago

mcocdawc commented 3 weeks ago

Currently the following tests fail in main. Note that this test was executed locally and it is not executed as part of the GitHub Actions pipeline

================================================================================== short test summary info ===================================================================================
FAILED tests/chem_dm_kBE_test.py::Test_kBE_Full::test_kc4_sto3g_be2_density - ModuleNotFoundError: No module named 'libdmet'
FAILED tests/ube-oneshot_test.py::TestOneShot_Unrestricted::test_hexene_anion_sto3g_frz_ben - AttributeError: /home/mcocdawc/.venv/lib/python3.12/site-packages/pyscf/lib/libao2mo.so: undefined symbol: AO2MOrestore_nr4to1_gen. Did you mean: 'AO2MOrestore_nr4to1'?
FAILED tests/ube-oneshot_test.py::TestOneShot_Unrestricted::test_hexene_anion_sto3g_unfrz_ben - AttributeError: /home/mcocdawc/.venv/lib/python3.12/site-packages/pyscf/lib/libao2mo.so: undefined symbol: AO2MOrestore_nr4to1_gen. Did you mean: 'AO2MOrestore_nr4to1'?
FAILED tests/ube-oneshot_test.py::TestOneShot_Unrestricted::test_hexene_cation_sto3g_frz_ben - AttributeError: /home/mcocdawc/.venv/lib/python3.12/site-packages/pyscf/lib/libao2mo.so: undefined symbol: AO2MOrestore_nr4to1_gen. Did you mean: 'AO2MOrestore_nr4to1'?
FAILED tests/ube-oneshot_test.py::TestOneShot_Unrestricted::test_hexene_cation_sto3g_unfrz_ben - AttributeError: /home/mcocdawc/.venv/lib/python3.12/site-packages/pyscf/lib/libao2mo.so: undefined symbol: AO2MOrestore_nr4to1_gen. Did you mean: 'AO2MOrestore_nr4to1'?
=============================================================== 5 failed, 7 passed, 2 skipped, 1 warning in 1006.10s (0:16:46) ===============================================================
mscho527 commented 3 weeks ago

chem_dm_kBE_test may be something we want to activate with correct libdmet installation

mcocdawc commented 3 weeks ago

If I ensure that libdmet is actually installed, it fails with:

tests/chem_dm_kBE_test.py::Test_kBE_Full::test_kc4_sto3g_be2_density - TypeError: get_emb_eri_fast_gdf() got an unexpected keyword argument 'C_ao_emb'
mcocdawc commented 3 weeks ago

Apparently that is fixed with the custom libdmet. so here the custom libdmet is still required.