diff --git a/qcelemental/models/common_models.py b/qcelemental/models/common_models.py index 0d88bd91..2a0d9351 100644 --- a/qcelemental/models/common_models.py +++ b/qcelemental/models/common_models.py @@ -18,7 +18,6 @@ class Provenance(ProtoModel): """Provenance information.""" - creator: str = Field(..., description="The name of the program, library, or person who created the object.") version: str = Field( "", diff --git a/qcelemental/physical_constants/ureg.py b/qcelemental/physical_constants/ureg.py index f8106e0a..f071b02a 100644 --- a/qcelemental/physical_constants/ureg.py +++ b/qcelemental/physical_constants/ureg.py @@ -49,7 +49,7 @@ def build_units_registry(context): ureg.define("debye = 1e-18 * statcoulomb * cm = D") # Distance - ureg.define("bohr = {} * meter = bohr_radius = Bohr = au_length".format(phys_const["bohr radius"]["value"])) + ureg.define("bohr = {} * meter = bohr_radius = Bohr = a0 = au_length".format(phys_const["bohr radius"]["value"])) ureg.define("wavenumber = 1 / centimeter") ureg.define("Angstrom = angstrom") diff --git a/qcelemental/tests/test_model_results.py b/qcelemental/tests/test_model_results.py index c8d9d367..2093c608 100644 --- a/qcelemental/tests/test_model_results.py +++ b/qcelemental/tests/test_model_results.py @@ -22,8 +22,8 @@ { "harmonic_type": "spherical", "angular_momentum": [0], - "exponents": [130.70939, 23.808861, 6.4436089], - "coefficients": [[0.15432899, 0.53532814, 0.44463454]], + "exponents": [130.70939, "23.808861", 6.4436089], + "coefficients": [[0.15432899, "0.53532814", 0.44463454]], }, { "harmonic_type": "cartesian", @@ -173,6 +173,9 @@ def test_basis_set_build(request): assert es[1].is_contracted() is False assert es[2].is_contracted() + assert es[0].exponents == [130.70939, 23.808861, 6.4436089] + assert es[0].coefficients == [[0.15432899, 0.53532814, 0.44463454]] + def test_basis_electron_center_raises(): data = center_data["bs_sto3g_h"]["electron_shells"][0].copy()