11import re
22
33import numpy as np
4- from ase .data import chemical_symbols
54from nomad .parsing .file_parser import Quantity , TextParser
65from nomad .units import ureg
76
@@ -13,7 +12,7 @@ class AbinitOutParser(TextParser):
1312 def __init__ (self ):
1413 self .energy_components = {
1514 'energy_kinetic_electronic' : 'Kinetic energy' ,
16- 'energy_electronstatic ' : 'Hartree energy' ,
15+ 'energy_electrostatic ' : 'Hartree energy' ,
1716 'energy_XC' : 'XC energy' ,
1817 'ewald' : 'Ewald energy' ,
1918 'psp_core' : 'PspCore energy' ,
@@ -707,16 +706,3 @@ def input_vars(self):
707706 else :
708707 self ._input_vars [key ] = [val ] * self .n_datasets
709708 return self ._input_vars
710-
711- def get_input_var (self , key , n_dataset , default = None ):
712- val = self .input_vars .get (key )
713- if val is None or val [n_dataset - 1 ] is None :
714- val = [default ] * n_dataset
715- return val [n_dataset - 1 ]
716-
717- def get_atom_labels (self ):
718- znucl = self .get_input_var ('znucl' , 1 )
719- typat = self .get_input_var ('typat' , 1 )
720- if znucl is None or typat is None :
721- return
722- return [chemical_symbols [int (znucl [n_at - 1 ])] for n_at in typat ]
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