7 tests fail

[yurivict]

Describe the bug
qcengine-test-failures.txt

Python 3.9
FreeBSD 13.1 STABLE

[loriab]

The first (and most alarming looking) failure, the scf ene: computed value (-1.7055776) does not match (-1.6561385) has to do with nwchem versions. The root that nwc finds varies btwn versions, so it fails for me locally, too, but passes with the c-f version in CI. Not a great test case, I admit, but nothing to be concerned about.

The geometric or rdkit fails look like error msg formatting of some kind. Those would need investigation.

Thanks for report.

[yurivict]

For the version 0.25.0 one test fails: qcengine-test-failures.txt

[yurivict]

0.27.0 has 31 test failures: qcengine-0.27.0-tests.log

[loriab]

Thanks for the update. Most or all are gcp errors? Is there any chance it's detecting the wrong gcp -- there's a system one (https://manpages.ubuntu.com/manpages/trusty/man1/gcp.1.html). Of the proper "geometric counter poise" project, there's two implementations -- the original with executable gcp and the newer preferred one with executable mctc-gcp. Does that provide any clues as to what's going wrong?

[yurivict]

Yes, the gcp executable was unrelated.

Now with the mctc-gcpexecutable there are 2 failures. The first failure was a runaway process that I killed after many hours. The second failure is a regular test failure.

log

[loriab]

Is the "regular test failure" the nwchem one with scf ene: computed value (-1.7055776) does not match (-1.6561385) to atol=3e-06 by difference (-0.0494391).? That one I know about -- the SCF root that nwchem finds differs by nwchem version.

[yurivict]

Now I am rerunning the tests and

• test_hf_energy_module[hf uhf ae: psi4-dz-ene0] hangs for a very long time so I have to kill it
• the ``test_atom_labels[nwchem] failure happens (scf ene: computed value (-1.7055776) does not match (-1.6561385) to atol=3e-06 by difference (-0.0494391).```)

[loriab]

I don't know about the first (psi4) one -- it's pretty quick for me.

> pytest -v qcengine -k "psi4-dz-ene0"
============================================================================================= test session starts =============================================================================================
platform linux -- Python 3.11.4, pytest-7.4.0, pluggy-1.2.0 -- /psi/toolchainconda/envs/asdfadcc/bin/python3.11
cachedir: .pytest_cache
rootdir: /psi/gits/QCEngine
configfile: setup.cfg
plugins: cov-4.1.0, xdist-3.3.1
collected 1022 items / 1003 deselected / 3 skipped / 19 selected                                                                                                                                              

qcengine/programs/tests/test_alignment.py::test_hf_alignment[hf  rhf ae: psi4-dz-ene0-fixed-SRM9] PASSED                                                                                                [  5%]
qcengine/programs/tests/test_alignment.py::test_hf_alignment[hf  rhf ae: psi4-dz-ene0-free-SRM9] PASSED                                                                                                 [ 10%]
qcengine/programs/tests/test_alignment.py::test_hf_alignment[hf  uhf ae: psi4-dz-ene0-fixed-SRM9] PASSED                                                                                                [ 15%]
qcengine/programs/tests/test_alignment.py::test_hf_alignment[hf  uhf ae: psi4-dz-ene0-free-SRM9] PASSED                                                                                                 [ 21%]
qcengine/programs/tests/test_standard_suite.py::test_hf_energy_module[hf  rhf ae: psi4-dz-ene0] PASSED                                                                                                  [ 26%]
qcengine/programs/tests/test_standard_suite.py::test_hf_energy_module[hf  uhf ae: psi4-dz-ene0] PASSED                                                                                                  [ 31%]
qcengine/programs/tests/test_standard_suite.py::test_hf_energy_module[hf rohf ae: psi4-dz-ene0] PASSED                                                                                                  [ 36%]
qcengine/programs/tests/test_standard_suite.py::test_mp2_energy_module[mp2  rhf ae: psi4-dz-ene0] PASSED                                                                                                [ 42%]
qcengine/programs/tests/test_standard_suite.py::test_mp2_energy_module[mp2  rhf fc: psi4-dz-ene0] PASSED                                                                                                [ 47%]
qcengine/programs/tests/test_standard_suite.py::test_mp2_energy_module[mp2  uhf ae: psi4-dz-ene0] PASSED                                                                                                [ 52%]
qcengine/programs/tests/test_standard_suite.py::test_mp2_energy_module[mp2  uhf fc: psi4-dz-ene0] PASSED                                                                                                [ 57%]
qcengine/programs/tests/test_standard_suite.py::test_mp2_energy_module[mp2 rohf ae: psi4-dz-ene0] PASSED                                                                                                [ 63%]
qcengine/programs/tests/test_standard_suite.py::test_mp2_energy_module[mp2 rohf fc: psi4-dz-ene0] PASSED                                                                                                [ 68%]
qcengine/programs/tests/test_standard_suite.py::test_ccsd_energy_module[ccsd  rhf ae: psi4-dz-ene0] PASSED                                                                                              [ 73%]
qcengine/programs/tests/test_standard_suite.py::test_ccsd_energy_module[ccsd  rhf fc: psi4-dz-ene0] PASSED                                                                                              [ 78%]
qcengine/programs/tests/test_standard_suite.py::test_ccsd_energy_module[ccsd  uhf ae: psi4-dz-ene0] PASSED                                                                                              [ 84%]
qcengine/programs/tests/test_standard_suite.py::test_ccsd_energy_module[ccsd  uhf fc: psi4-dz-ene0] PASSED                                                                                              [ 89%]
qcengine/programs/tests/test_standard_suite.py::test_ccsd_energy_module[ccsd rohf ae: psi4-dz-ene0] PASSED                                                                                              [ 94%]
qcengine/programs/tests/test_standard_suite.py::test_ccsd_energy_module[ccsd rohf fc: psi4-dz-ene0] PASSED                                                                                              [100%]

=============================================================================== 19 passed, 3 skipped, 1003 deselected in 47.34s ===============================================================================

the second (nwchem) one is the one I was thinking of -- the calculation can simply land on either of two roots. I get it "wrong" locally, too, b/c I leave the repo set to the answer that our CI nwc yields. Maybe I should make it pass for either correct value ...

[yurivict]

0.30.0 has 1 test failure:

========================================================================================= FAILURES ==========================================================================================
_____________________________________________________________________________________ test_dftd3_error ______________________________________________________________________________________

    @using("dftd3")
    def test_dftd3_error():
        json_data = {
            "molecule": qcng.get_molecule("eneyne"),
            "driver": "energy",
            "model": {"method": "b3lyp-d3(bj)"},
            "keywords": {},
        }
    
        # Test driver
        with pytest.raises(qcng.exceptions.InputError) as exc:
            input_data = json_data.copy()
            input_data["driver"] = "properties"
            ret = qcng.compute(input_data, "dftd3", raise_error=True)
    
>       assert "Driver properties not implemented" in str(exc.value)
E       AssertionError: assert 'Driver properties not implemented' in 'Driver DriverEnum.properties not implemented for DFTD3.'
E        +  where 'Driver DriverEnum.properties not implemented for DFTD3.' = str(InputError('Driver DriverEnum.properties not implemented for DFTD3.'))
E        +    where InputError('Driver DriverEnum.properties not implemented for DFTD3.') = <ExceptionInfo InputError('Driver DriverEnum.properties not implemented for DFTD3.') tblen=4>.value

qcengine/programs/tests/test_dftd3_mp2d.py:47: AssertionError
===================================================================================== warnings summary ======================================================================================

Python-3.11
FreeBSD 14.1