def __init__(self, directory='.'):
self.directory = directory
with cd(directory):
try:
self.meta = VASPMeta.from_file('vaspmeta.yaml')
except FileNotFoundError as e:
raise FileNotFoundError(
f'vaspmeta.yaml not found in {directory}')
self.parse_vasprun()
self.print_methods = {
'title': self.print_title,
'description': self.print_description,
'notes': self.print_notes,
'type': self.print_type,
'status': self.print_status,
'stoichiometry': self.print_stoichiometry,
'potcar': self.print_potcar,
'eatom': self.print_eatom,
'energy': self.print_energy,
'k-points': self.print_kpoints,
'functional': self.print_functional,
'encut': self.print_encut,
'plus_u': self.print_plus_u,
'ediffg': self.print_ediffg,
'ibrion': self.print_ibrion,
'converged': self.print_converged,
'version': self.print_version,
'md5': self.print_vasprun_md5,
'directory': self.print_directory,
'lreal': self.print_lreal,
'vbm': self.print_vbm,
'cbm': self.print_cbm,
'track': self.print_file_tracking,
'nelect': self.print_nelect
}
if not set(self.print_methods.keys()) == set(self.supported_flags):
print(set(self.print_methods.keys()))
print('--------------')
print(set(self.supported_flags.keys()))
raise (ValueError)
def __init__( self, directory='.' ):
self.directory = directory
with cd( directory ):
try:
self.meta = VASPMeta.from_file( 'vaspmeta.yaml' )
except FileNotFoundError as e:
raise type(e)( str(e) + ' in {}'.format( directory )).with_traceback( sys.exc_info()[2] )
self.parse_vasprun()
self.print_methods = { 'title': self.print_title,
'description': self.print_description,
'notes': self.print_notes,
'type': self.print_type,
'status': self.print_status,
'stoichiometry': self.print_stoichiometry,
'potcar': self.print_potcar,
'eatom': self.print_eatom,
'energy': self.print_energy,
'k-points': self.print_kpoints,
'functional': self.print_functional,
'encut': self.print_encut,
'plus_u': self.print_plus_u,
'ediffg': self.print_ediffg,
'ibrion': self.print_ibrion,
'converged': self.print_converged,
'version': self.print_version,
'md5': self.print_vasprun_md5,
'directory': self.print_directory,
'lreal': self.print_lreal,
'vbm': self.print_vbm,
'cbm': self.print_cbm,
'track': self.print_file_tracking,
'nelect': self.print_nelect }
if not set( self.print_methods.keys() ) == set( self.supported_flags ):
print( set( self.print_methods.keys() ) )
print( '--------------' )
print( set( self.supported_flags.keys() ) )
raise( ValueError )