diff --git a/environment-dev.yml b/environment-dev.yml index 4b33c8145..d8cb7aa4c 100644 --- a/environment-dev.yml +++ b/environment-dev.yml @@ -11,17 +11,16 @@ dependencies: - pydantic>1.8 - networkx - pytest - - mbuild >= 0.11.0 - - openbabel >= 3.0.0 - - foyer >= 0.11.1 - - gsd >= 2.0 - - parmed >= 3.4.3 + - mbuild>=0.11.0 + - openbabel>=3.0.0 + - foyer>=0.11.3 + - forcefield-utilities>=0.2.1 + - gsd>=2.0 + - parmed>=3.4.3 - pytest-cov - codecov - bump2version - matplotlib - ipywidgets - - ele >= 0.2.0 + - ele>=0.2.0 - pre-commit - - pip: - - "--editable=git+https://github.com/mosdef-hub/forcefield-utilities.git#egg=forcefield-utilities" diff --git a/environment.yml b/environment.yml index d0302bbb4..c4d2ae172 100644 --- a/environment.yml +++ b/environment.yml @@ -10,5 +10,6 @@ dependencies: - lxml - pydantic>1.8 - networkx - - ele >= 0.2.0 - - forcefield-utilities + - ele>=0.2.0 + - foyer>=0.11.3 + - forcefield-utilities>=0.2.1 diff --git a/gmso/tests/test_forcefield.py b/gmso/tests/test_forcefield.py index eef46e423..1f958626d 100644 --- a/gmso/tests/test_forcefield.py +++ b/gmso/tests/test_forcefield.py @@ -10,6 +10,7 @@ from gmso.exceptions import ( ForceFieldError, ForceFieldParseError, + GMSOError, MissingAtomTypesError, MissingPotentialError, ) @@ -658,3 +659,15 @@ def test_valid_sequence(self): def test_deprecated_gmso(self): with pytest.warns(DeprecationWarning): ForceField(get_path("ff-example0.xml"), backend="gmso") + + def test_not_supoprted_backend(self, opls_ethane_foyer): + # Unsupported ff parser backend + with pytest.raises(GMSOError): + ForceField(get_path("ff-example0.xml"), backend="bogus") + + # Unsupported ff writer backend + with pytest.raises(NotImplementedError): + opls_ethane_foyer.to_xml("test_xml_writer.xml", backend="ffutils") + + with pytest.raises(GMSOError): + opls_ethane_foyer.to_xml("test_xml_writer.xml", backend="bogus") diff --git a/gmso/utils/decorators.py b/gmso/utils/decorators.py index 5a3b3b2e0..77f6e3756 100644 --- a/gmso/utils/decorators.py +++ b/gmso/utils/decorators.py @@ -19,6 +19,7 @@ def __call__(self, cls): def deprecate_kwargs(deprecated_kwargs=None): + """Decorate functions with deprecated/deprecating kwargs.""" if deprecated_kwargs is None: deprecated_kwargs = set()