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MolSSI / QCEngine

Quantum chemistry program executor and IO standardizer (QCSchema).
https://molssi.github.io/QCEngine/
BSD 3-Clause "New" or "Revised" License
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s-dftd3 test refs #370

Open loriab opened 2 years ago

loriab commented 2 years ago

Describe the issue

The s-dftd3 harness #343 originally passed its tests. Later, after an upstream change in physconst, 2 tests (see pytest trace below) started failing in the 8th decimal place. Tests currently loosened to 7 decimal places for 0.24 release. Revisit this to confirm constants are the cause and adjust references.

Additional context

relevant env

# Name                    Version                   Build  Channel
_libgcc_mutex             0.1                 conda_forge    conda-forge
_openmp_mutex             4.5                       2_gnu    conda-forge
cffi                      1.15.0          py310h0fdd8cc_0    conda-forge
dftd3-python              0.6.0           py310h86ebbf9_0    conda-forge
gcp-correction            2.3.1                h1990efc_2    conda-forge
ld_impl_linux-64          2.36.1               hea4e1c9_2    conda-forge
libblas                   3.9.0           15_linux64_openblas    conda-forge
libcblas                  3.9.0           15_linux64_openblas    conda-forge
libffi                    3.4.2                h7f98852_5    conda-forge
libgcc-ng                 12.1.0              h8d9b700_16    conda-forge
libgfortran-ng            12.1.0              h69a702a_16    conda-forge
libgfortran5              12.1.0              hdcd56e2_16    conda-forge
libgomp                   12.1.0              h8d9b700_16    conda-forge
liblapack                 3.9.0           15_linux64_openblas    conda-forge
libopenblas               0.3.20          pthreads_h78a6416_0    conda-forge
libstdcxx-ng              12.1.0              ha89aaad_16    conda-forge
mctc-lib                  0.3.0                hc3ea6d6_0    conda-forge
numpy                     1.23.0          py310h53a5b5f_0    conda-forge
pint                      0.19.2             pyhd8ed1ab_0    conda-forge
pydantic                  1.9.1           py310h5764c6d_0    conda-forge
pytest                    7.1.2           py310hff52083_0    conda-forge
python                    3.10.5          h582c2e5_0_cpython    conda-forge
python_abi                3.10                    2_cp310    conda-forge
qcelemental               0.25.0             pyhd8ed1ab_0    conda-forge
simple-dftd3              0.6.0                h49c083b_0    conda-forge
xtb                       6.5.0                h9d67668_0    conda-forge
xtb-python                20.2            py310h5764c6d_5    conda-forge
=================================== FAILURES ===================================
_______________________ test_dftd3_task_pbe_m02[d3zero] ________________________
inp = {'level_hint': 'd3zero', 'return_result': -0.011922614341086182}
    @using("s-dftd3")
    @pytest.mark.parametrize(
        "inp",
        [
            pytest.param({"return_result": -0.024863196328457682, "level_hint": "d3bj"}),
            pytest.param({"return_result": -0.011922614341086182, "level_hint": "d3zero"}),
            pytest.param({"return_result": -0.054219891333201896, "level_hint": "d3mbj"}),
            pytest.param({"return_result": -0.087100927341320660, "level_hint": "d3mzero"}),
            pytest.param({"return_result": -0.014849063343059512, "level_hint": "d3op"}),
        ],
        ids=["d3bj", "d3zero", "d3mbj", "d3mzero", "d3op"],
    )
    def test_dftd3_task_pbe_m02(inp):
        thr = 1.0e-8
        return_result = inp["return_result"]
        atomic_input = qcel.models.AtomicInput(
            molecule=qcng.get_molecule("mindless-02"),
            model={"method": "pbe"},
            keywords={"level_hint": inp["level_hint"]},
            driver="energy",
        )
        atomic_result = qcng.compute(atomic_input, "s-dftd3")
        assert atomic_result.success
>       assert pytest.approx(atomic_result.return_result, abs=thr) == return_result
E       assert -0.0119225969...9758 ± 1.0e-08 == -0.011922614341086182
E         comparison failed
E         Obtained: -0.011922614341086182
E         Expected: -0.011922596901359758 ± 1.0e-08
qcengine/programs/tests/test_sdftd3.py:64: AssertionError
_______________________ test_dftd3_task_pbe_m02[d3mzero] _______________________
inp = {'level_hint': 'd3mzero', 'return_result': -0.08710092734132066}
    @using("s-dftd3")
    @pytest.mark.parametrize(
        "inp",
        [
            pytest.param({"return_result": -0.024863196328457682, "level_hint": "d3bj"}),
            pytest.param({"return_result": -0.01192261434[1086](https://github.com/MolSSI/QCEngine/runs/7036612683?check_suite_focus=true#step:10:1087)182, "level_hint": "d3zero"}),
            pytest.param({"return_result": -0.054219891333201896, "level_hint": "d3mbj"}),
            pytest.param({"return_result": -0.087100927341320660, "level_hint": "d3mzero"}),
            pytest.param({"return_result": -0.014849063343059512, "level_hint": "d3op"}),
        ],
        ids=["d3bj", "d3zero", "d3mbj", "d3mzero", "d3op"],
    )
    def test_dftd3_task_pbe_m02(inp):
        thr = 1.0e-8
        return_result = inp["return_result"]
        atomic_input = qcel.models.AtomicInput(
            molecule=qcng.get_molecule("mindless-02"),
            model={"method": "pbe"},
            keywords={"level_hint": inp["level_hint"]},
            driver="energy",
        )
        atomic_result = qcng.compute(atomic_input, "s-dftd3")
        assert atomic_result.success
>       assert pytest.approx(atomic_result.return_result, abs=thr) == return_result
E       assert -0.08710099180325154 ± 1.0e-08 == -0.08710092734132066
E         comparison failed
E         Obtained: -0.08710092734132066
E         Expected: -0.08710099180325154 ± 1.0e-08
qcengine/programs/tests/test_sdftd3.py:64: AssertionError
=============================== warnings summary ===============================