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def test_pubchem():
from ase.data.pubchem import pubchem_search, pubchem_conformer_search
from ase.data.pubchem import pubchem_atoms_search
from ase.data.pubchem import pubchem_atoms_conformer_search
# check class functionality
data = pubchem_search('ammonia', mock_test=True)
data.get_atoms()
data.get_pubchem_data()
# XXX maybe verify some of this data?
# check the various entry styles and the functions that return atoms
pubchem_search(cid=241, mock_test=True).get_atoms()
pubchem_atoms_search(smiles='CCOH', mock_test=True)
pubchem_atoms_conformer_search('octane', mock_test=True)
# (maybe test something about some of the returned atoms)
# check conformer searching
confs = pubchem_conformer_search('octane', mock_test=True)
for conf in confs:
pass
try: # check that you can't pass in two args
pubchem_search(name='octane', cid=222, mock_test=True)
raise Exception('Test Failed')
except ValueError:
pass
try: # check that you must pass at least one arg
pubchem_search(mock_test=True)
raise Exception('Test Failed')
except ValueError:
pass
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