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Mishima-syk / psikit

psi4+RDKit
BSD 3-Clause "New" or "Revised" License
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Sapt test failed #34

Closed kzfm closed 4 years ago

kzfm commented 4 years ago 
$ pytest --disable-warnings -v
====================================================== test session starts =======================================================
platform darwin -- Python 3.7.3, pytest-4.3.1, py-1.8.0, pluggy-0.9.0 -- /Users/kzfm/anaconda3/bin/python
cachedir: .pytest_cache
rootdir: /Users/kzfm/python/psikit, inifile:
plugins: remotedata-0.3.1, openfiles-0.3.2, doctestplus-0.3.0, arraydiff-0.3
collected 9 items                                                                                                                

tests/test_init.py::test_read_from_smiles PASSED                                                                           [ 11%]
tests/test_init.py::test_read_from_molfiles PASSED                                                                         [ 22%]
tests/test_init.py::test_energy PASSED                                                                                     [ 33%]
tests/test_init.py::test_energy_sto3g PASSED                                                                               [ 44%]
tests/test_init.py::test_optimize PASSED                                                                                   [ 55%]
tests/test_multiplicity.py::test_mul1_energy PASSED                                                                        [ 66%]
tests/test_multiplicity.py::test_mul3_energy FAILED                                                                        [ 77%]
tests/test_sapt.py::test_sapt FAILED                                                                                       [ 88%]
tests/test_sapt.py::test_fisapt FAILED                                                                                     [100%]

============================================================ FAILURES ============================================================
kzfm commented 4 years ago

And the multiplicity test also failed, but it is not implemented yet.