diff --git a/parser/parser-molcas/main.py b/parser/parser-molcas/main.py
index be05e084429d8bd49be749a2a05215acc14630c4..00ae257671f2c7818a46d2aadde2a49fc5d2cd62 100755
--- a/parser/parser-molcas/main.py
+++ b/parser/parser-molcas/main.py
@@ -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']
diff --git a/src/main/scala/eu/nomad_lab/parsers/MolcasParser.scala b/src/main/scala/eu/nomad_lab/parsers/MolcasParser.scala
index 16bce3692f22a19fcecfaa87b86a0d4528e121a1..92e87b29badd4b457a6d16196904cd8d5e2990ec 100644
--- a/src/main/scala/eu/nomad_lab/parsers/MolcasParser.scala
+++ b/src/main/scala/eu/nomad_lab/parsers/MolcasParser.scala
@@ -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(