Commit 42e6793a authored by Ask Hjorth Larsen's avatar Ask Hjorth Larsen
Browse files

program_version, basis_set_type

parent fe782c9a
#!/labEnv3/bin/python
# XXXXX ugly hashbang
from __future__ import print_function
import os
import sys
......@@ -22,6 +24,45 @@ metaInfoEnv, warnings = loadJsonFile(filePath=metaInfoPath,
parser_info = {'name': 'molcas-parser', 'version': '1.0'}
# OK
# "program_basis_set_type",
# "program_name",
# "program_version",
# "configuration_periodic_dimensions"
# "simulation_cell", # molcas never has a cell
# "atom_labels",
# "atom_positions",
# "energy_total",
# 'section_system',
# 'section_method',
# 'section_frame_sequence',
# 'section_sampling_method',
# 'single_configuration_to_calculation_method_ref',
# 'single_configuration_calculation_to_system_ref',
# 'atom_forces_raw',
# 'frame_sequence_local_frames_ref',
# 'frame_sequence_to_sampling_ref',
# 'XC_functional_name',
# 'smearing_kind',
# 'smearing_width'
# 'eigenvalues_kpoints',
# 'eigenvalues_values',
# 'eigenvalues_occupation',
# 'band_k_points',
# 'band_energies',
# 'band_segm_start_end',
# 'band_segm_labels',
# 'dos_energies',
# 'dos_values',
# 'section_XC_functionals',
class MolcasContext(object):
def __init__(self):
self.data = {}
......@@ -135,13 +176,25 @@ def get_finalresults_sm(): # Other modes than SCF/KS-DFT?
])
return m
def get_header_sm():
m = SM(r'[\s^]*M O L C A S',
endReStr=r'\s*For the author list and the recommended.*',
name='header',
subMatchers=[
SM(r'[\s^]*version\s*(?P<program_version>.*?)\s*$',
name='version')
])
return m
mainFileDescription = SM(
name='root',
weak=True,
startReStr='',
fixedStartValues={'program_name': 'Molcas'},
fixedStartValues={'program_name': 'Molcas',
'program_basis_set_type': 'gaussians'},
sections=['section_run'],
subMatchers=[
get_header_sm(),
get_inputfile_echo_sm(),
get_system_sm(),
get_finalresults_sm(),
......
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