def test_write_refs_multiple(self, requests_mock): import mbuild as mb register_mock_request( mocker=requests_mock, url="http://api.crossref.org/", path="works/10.1021/ja9621760/transform/application/x-bibtex", headers={"accept": "application/x-bibtex"}, text=RESPONSE_BIB_ETHANE_JA962170, ) register_mock_request( mocker=requests_mock, url="http://api.crossref.org/", path="works/10.1021/jp0484579/transform/application/x-bibtex", headers={"accept": "application/x-bibtex"}, text=RESPONSE_BIB_ETHANE_JP0484579, ) mol2 = mb.load(get_fn("ethane.mol2")) oplsaa = Forcefield(forcefield_files=get_fn("refs-multi.xml")) ethane = oplsaa.apply(mol2, references_file="ethane-multi.bib") assert os.path.isfile("ethane-multi.bib") with open(get_fn("ethane-multi.bib")) as file1: with open("ethane-multi.bib") as file2: diff = list( difflib.unified_diff(file1.readlines(), file2.readlines(), n=0)) assert not diff
def test_write_bad_ref(requests_mock): import mbuild as mb register_mock_request(mocker=requests_mock, url='http://api.crossref.org/', path='works/10.1021/garbage_bad_44444444jjjj/transform/application/x-bibtex', headers={'accept': 'application/x-bibtex'}, status_code=404) mol2 = mb.load(get_fn('ethane.mol2')) oplsaa = Forcefield(forcefield_files=get_fn('refs-bad.xml')) with pytest.warns(UserWarning): ethane = oplsaa.apply(mol2, references_file='ethane.bib')
def test_write_bad_ref(self, requests_mock): import mbuild as mb register_mock_request( mocker=requests_mock, url="http://api.crossref.org/", path= "works/10.1021/garbage_bad_44444444jjjj/transform/application/x-bibtex", headers={"accept": "application/x-bibtex"}, status_code=404, ) mol2 = mb.load(get_fn("ethane.mol2")) oplsaa = Forcefield(forcefield_files=get_fn("refs-bad.xml")) with pytest.warns(UserWarning): ethane = oplsaa.apply(mol2, references_file="ethane.bib")
def test_write_refs(requests_mock): import mbuild as mb register_mock_request(mocker=requests_mock, url='http://api.crossref.org/', path='works/10.1021/ja9621760/transform/application/x-bibtex', headers={'accept': 'application/x-bibtex'}, text=RESPONSE_BIB_ETHANE_JA962170) mol2 = mb.load(get_fn('ethane.mol2')) oplsaa = Forcefield(name='oplsaa') ethane = oplsaa.apply(mol2, references_file='ethane.bib') assert os.path.isfile('ethane.bib') with open(get_fn('ethane.bib')) as file1: with open('ethane.bib') as file2: diff = list(difflib.unified_diff(file1.readlines(), file2.readlines(), n=0)) assert not diff
def test_write_refs(self, requests_mock, oplsaa): register_mock_request( mocker=requests_mock, url="http://api.crossref.org/", path="works/10.1021/ja9621760/transform/application/x-bibtex", headers={"accept": "application/x-bibtex"}, text=RESPONSE_BIB_ETHANE_JA962170, ) mol2 = mb.load(get_fn("ethane.mol2"), backend="parmed") ethane = oplsaa.apply(mol2, references_file="ethane.bib", assert_improper_params=False) assert os.path.isfile("ethane.bib") with open(get_fn("ethane.bib")) as file1: with open("ethane.bib") as file2: diff = list( difflib.unified_diff(file1.readlines(), file2.readlines(), n=0)) assert not diff