test_parametrization

Tests for force field parametrization of molecular species, including.

funcis_openff_available()

Check if OpenFF toolkit and interchange are available.

Returns

None

funcis_cgenff_available()

Returns

None

functest_parametrization_simple(tmp_path, mocker)

paramtmp_path

parammocker

Returns

None

functest_parametrization_simultaneously(tmp_path)

paramtmp_path

Returns

None

functest_parallel_cgenff_run(tmp_path)

paramtmp_path

Returns

None

functest_smirnoff_parametrization_simple(tmp_path)

Test basic SMIRNOFF parametrization.

paramtmp_path

Returns

None

functest_smirnoff_parametrization_water(tmp_path)

Test SMIRNOFF parametrization of water.

paramtmp_path

Returns

None

functest_smirnoff_parametrization_ions(tmp_path)

Test SMIRNOFF parametrization of ions.

paramtmp_path

Returns

None

functest_smirnoff_with_config(tmp_path)

Test SMIRNOFF with custom config.

paramtmp_path

Returns

None

functest_smirnoff_caching(tmp_path)

Test that SMIRNOFF parameters are cached correctly.

paramtmp_path

Returns

None

functest_smirnoff_multiple_species(tmp_path, mocker)

Test SMIRNOFF parametrization of multiple species and topology generation.

paramtmp_path

parammocker

Returns

None