def test_abinit_input():
"""
Tests (pychemia.code.abinit) [input] :
"""
if pychemia.HAS_SCIPY and pychemia.HAS_SCIENTIFIC:
from pychemia.code.abinit import AbiFiles, InputVariables
filename = "pychemia/test/data/abinit_01/abinit.files"
abf = AbiFiles(filename)
inp = InputVariables(abf)
print(inp)
print(len(inp))
assert len(inp) == 31
assert inp.get_value('ecut') == 10
assert len(inp.get_dtsets_keys()) == 12
assert inp.get_value('ntime', 41) == 10
assert inp.get_value('acell', 41)[0] == 14
def test_abinit_input():
"""
Tests (pychemia.code.abinit) [input] :
"""
if pychemia.HAS_SCIPY and pychemia.HAS_SCIENTIFIC:
from pychemia.code.abinit import AbiFiles, InputVariables
filename = "pychemia/test/data/abinit_01/abinit.files"
abf = AbiFiles(filename)
inp = InputVariables(abf)
print(inp)
print(len(inp))
assert len(inp) == 31
assert inp.get_value('ecut') == 10
assert len(inp.get_dtsets_keys()) == 12
assert inp.get_value('ntime', 41) == 10
assert inp.get_value('acell', 41)[0] == 14
if __name__ == '__main__':
narg = len(sys.argv) - 1
list_abifile = []
list_idtset = []
dtsetall = False
for i in range(narg):
filename = sys.argv[i + 1]
if ':' in filename:
idtset = filename.split(':')[1]
if idtset == 'all':
dtsetall = True
else:
list_idtset.append(idtset)
filename = filename.split(':')[0]
abifile = AbiFiles(filename)
if dtsetall:
av = InputVariables(abifile.get_input_filename())
keys = av.get_dtsets_keys()
for j in keys:
list_abifile.append(abifile)
list_idtset.append(str(j))
else:
list_abifile.append(abifile)
plot_bonds(list_abifile, list_idtset)