def parse_frame(self):
self.frame = compute_frame_from_atom(self.atom)
found = self.find(_retoten, _realphaelec, _reelecstate)
self.frame["total_energy"] = [float(i[1].split()[4]) for i in found[_retoten]]
ae, x, x, be, x, x = found[_realphaelec][0][1].split()
self.frame["total_electrons"] = int(ae) + int(be)
try:
self.frame["state"] = found[_reelecstate][0][1].split()[4].replace(".", "")
except:
pass
def parse_frame(self):
"""
Create a minimal :class:`~exatomic.frame.Frame` from the (parsed)
:class:`~exatomic.atom.Atom` object.
"""
self.frame = compute_frame_from_atom(self.atom)
found = self.find(_rescfen, _redften)
scfs = found[_rescfen]
dfts = found[_redften]
if scfs and dfts:
print('Warning: found total energies from scf and dft, using dft')
dfts = [float(val.split()[-1]) for key, val in dfts.items()]
self.frame['total_energy'] = dfts
elif scfs:
scfs = [float(val.split()[-1]) for key, val in scfs.items()]
self.frame['total_energy'] = scfs
elif dfts:
dfts = [float(val.split()[-1]) for key, val in dfts.items()]
self.frame['total_energy'] = dfts
def compute_frame(self):
"""
Compute a minmal frame table.
"""
self.frame = compute_frame_from_atom(self.atom)
def parse_frame(self):
"""
Create a minimal :class:`~exatomic.frame.Frame` from the (parsed)
:class:`~exatomic.atom.Atom` object.
"""
self.frame = compute_frame_from_atom(self.atom)
def compute_frame(self):
'''
Compute a minmal frame table.
'''
self.frame = compute_frame_from_atom(self.atom)
def parse_frame(self):
'''
Create a minimal_frame table
'''
self.frame = compute_frame_from_atom(self.atom)
