How to use the qcengine.programs.empirical_dispersion_resources.from_arrays function in qcengine

To help you get started, we’ve selected a few qcengine examples, based on popular ways it is used in public projects.

Secure your code as it's written. Use Snyk Code to scan source code in minutes - no build needed - and fix issues immediately.

github psi4 / psi4 / tests / pytests / test_qcng_dftd3_mp2d.py View on Github external
def test_dftd3__from_arrays(inp, expected):
    res = empirical_dispersion_resources.from_arrays(**inp[0])
    assert compare_recursive(expected, res, atol=1.e-4)
    assert compare(inp[1], _compute_key(res), 'key')
    res = empirical_dispersion_resources.from_arrays(name_hint=res['fctldash'], level_hint=res['dashlevel'], param_tweaks=res['dashparams'])
    assert compare_recursive(expected, res, tnm() + ' idempotent', atol=1.e-4)
github psi4 / psi4 / tests / pytests / test_qcng_dftd3_mp2d.py View on Github external
def test_dftd3__from_arrays__supplement():
    ans = {
        'dashlevel': 'chg',
        'dashparams': {
            's6': 4.05
        },
        'fctldash': 'asdf-d4',
        'dashparams_citation': '    mypaper\n'
    }
    supp = {'chg': {'definitions': {'asdf-d4': {'params': {'s6': 4.05}, 'citation': '    mypaper\n'}}}}

    res = empirical_dispersion_resources.from_arrays(name_hint='asdf-d4', level_hint='chg', dashcoeff_supplement=supp)
    assert compare_recursive(ans, res, atol=1.e-4)
    with pytest.raises(qcng.exceptions.InputError) as e:
        empirical_dispersion_resources.from_arrays(name_hint=res['fctldash'], level_hint=res['dashlevel'], param_tweaks=res['dashparams'])
    assert "Can't guess -D correction level" in str(e.value)
    res = empirical_dispersion_resources.from_arrays(
        name_hint=res['fctldash'],
        level_hint=res['dashlevel'],
        param_tweaks=res['dashparams'],
        dashcoeff_supplement=supp)
    assert compare_recursive(ans, res, tnm() + ' idempotent', atol=1.e-4)