Commit e55c0469 authored by Mohamed, Fawzi Roberto (fawzi)'s avatar Mohamed, Fawzi Roberto (fawzi)
Browse files

meta 2.0 changes

parent 2d8577d1
......@@ -58,13 +58,13 @@ parser_info = {'name': 'molcas-parser', 'version': '1.0'}
# 'section_method',
# 'section_frame_sequence',
# 'section_sampling_method',
# 'single_configuration_to_calculation_method_ref',
# 'single_configuration_calculation_to_method_ref',
# 'single_configuration_calculation_to_system_ref',
# 'atom_forces_raw',
# 'frame_sequence_local_frames_ref',
# 'frame_sequence_to_sampling_ref',
# 'atom_forces', # raw
# 'frame_sequence_to_frames_ref',
# 'frame_sequence_to_sampling_method_ref',
# 'XC_functional_name',
# 'xc_functional_name',
# 'smearing_kind',
# 'smearing_width'
# 'eigenvalues_kpoints',
......@@ -76,7 +76,7 @@ parser_info = {'name': 'molcas-parser', 'version': '1.0'}
# 'band_segm_labels',
# 'dos_energies',
# 'dos_values',
# 'section_XC_functionals',
# 'section_xc_functionals',
......@@ -107,7 +107,7 @@ class MolcasContext(object):
self.last_line = None
def onClose_section_single_configuration_calculation(self, backend, gindex, section):
backend.addValue('single_configuration_to_calculation_method_ref',
backend.addValue('single_configuration_calculation_to_method_ref',
self.section_refs['method'])
backend.addValue('single_configuration_calculation_to_system_ref',
self.section_refs['system'])
......@@ -224,9 +224,9 @@ class MolcasContext(object):
backend.addValue('electronic_structure_method', esm)
for xcfunc in xc:
g = backend.openSection('section_XC_functionals')
backend.addValue('XC_functional_name', xcfunc)
backend.closeSection('section_XC_functionals', g)
g = backend.openSection('section_xc_functionals')
backend.addValue('xc_functional_name', xcfunc)
backend.closeSection('section_xc_functionals', g)
if 0:
......@@ -238,9 +238,9 @@ class MolcasContext(object):
scfname = scfnames[0]
if scfname == 'SCF':
backend.addValue('electronic_structure_method', 'DFT')
g = backend.openSection('section_XC_functionals')
backend.addValue('XC_functional_name', 'HF_X')
backend.closeSection('section_XC_functionals', g)
g = backend.openSection('section_xc_functionals')
backend.addValue('xc_functional_name', 'HF_X')
backend.closeSection('section_xc_functionals', g)
#print(self.current_module_name)
#scftype = section['x_molcas_method_name']
......
......@@ -49,7 +49,7 @@ object MolcasParser extends SimpleExternalParserGenerator(
"parser-molcas/setup_paths.py",
"nomad_meta_info/public.nomadmetainfo.json",
"nomad_meta_info/common.nomadmetainfo.json",
"nomad_meta_info/meta_types.nomadmetainfo.json",
"nomad_meta_info/meta.nomadmetainfo.json",
"nomad_meta_info/molcas.nomadmetainfo.json"
) ++ DefaultPythonInterpreter.commonFiles(),
dirMap = Map(
......
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