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import os
from ase.calculators.octopus import parse_input_file, kwargs2atoms
def read_octopus(fileobj, get_kwargs=False):
if isinstance(fileobj, str): # This could be solved with decorators...
fileobj = open(fileobj)
names, values = parse_input_file(fileobj)
# input files may contain internal references to other files such
# as xyz or xsf. We need to know the directory where the file
# resides in order to locate those. If fileobj is a real file
# object, it contains the path and we can use it. Else assume
# pwd.
#
# Maybe this is ugly; maybe it can lead to strange bugs if someone
# wants a non-standard file-like type. But it's probably better than
# failing 'ase-gui somedir/inp'
try:
fname = fileobj.name
except AttributeError:
directory = None
else:
directory = os.path.split(fname)[0]
kwargs = dict(zip(names, values))
atoms, remaining_kwargs = kwargs2atoms(kwargs, directory=directory)
if get_kwargs:
return atoms, remaining_kwargs
else:
return atoms
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