def potential(self, potential_filename):
"""
Execute view_potential() or list_potential() in order to see the pre-defined potential files
Args:
potential_filename:
Returns:
"""
stringtypes = str
if isinstance(potential_filename, stringtypes):
if ".lmp" in potential_filename:
potential_filename = potential_filename.split(".lmp")[0]
potential_db = LammpsPotentialFile()
potential = potential_db.find_by_name(potential_filename)
elif isinstance(potential_filename, pd.DataFrame):
potential = potential_filename
else:
raise TypeError(
"Potentials have to be strings or pandas dataframes.")
self.input.potential.df = potential
for val in ["units", "atom_style", "dimension"]:
v = self.input.potential[val]
if v is not None:
self.input.control[val] = v
if val == "units" and v != "metal":
warnings.warn(
"WARNING: Non-'metal' units are not fully supported. Your calculation should run OK, but "
"results may not be saved in pyiron units.")
self.input.potential.remove_structure_block()
def potential(self, potential_filename):
"""
Execute view_potential() or list_potential() in order to see the pre-defined potential files
Args:
potential_filename:
Returns:
"""
if sys.version_info.major == 2:
stringtypes = (str, unicode)
else:
stringtypes = str
if isinstance(potential_filename, stringtypes):
if '.lmp' in potential_filename:
potential_filename = potential_filename.split('.lmp')[0]
potential_db = LammpsPotentialFile()
potential = potential_db.find_by_name(potential_filename)
elif isinstance(potential_filename, pd.DataFrame):
potential = potential_filename
else:
raise TypeError(
'Potentials have to be strings or pandas dataframes.')
self.input.potential.df = potential
for val in ["units", "atom_style", "dimension"]:
v = self.input.potential[val]
if v is not None:
self.input.control[val] = v
self.input.potential.remove_structure_block()