diff --git a/parser/parser-fplo/FploInputParser.py b/parser/parser-fplo/FploInputParser.py
index 8504d4b4e09d551d72105145b0a57dd1e516f72d..61352281c80cf23083e0a64640c53ab5021c787e 100755
--- a/parser/parser-fplo/FploInputParser.py
+++ b/parser/parser-fplo/FploInputParser.py
@@ -39,6 +39,10 @@ from nomadcore.caching_backend import CachingLevel, ActiveBackend
LOGGER = logging.getLogger(__name__)
+def metaN(metaName):
+ """Retrurns a normalized meta name"""
+ return metaName.replace(".", "_").lower()
+
class TokenMatchError(Exception):
pass
@@ -272,7 +276,7 @@ class AST_node(dict):
def data_nomadmetainfo(self, backend, namespace):
if self.name is not None:
- child_namespace = namespace + '.' + self.name
+ child_namespace = namespace + '_' + self.name
else:
child_namespace = namespace
for child in self.child:
@@ -312,9 +316,9 @@ class AST_root(AST_block):
)
def data_nomadmetainfo(self, backend, namespace):
- gIndex = backend.openSection(namespace)
+ gIndex = backend.openSection(metaN(namespace))
AST_node.data_nomadmetainfo(self, backend, namespace)
- backend.closeSection(namespace, gIndex)
+ backend.closeSection(metaN(namespace), gIndex)
class AST_section(AST_block):
diff --git a/parser/parser-fplo/parser_fplo_14.py b/parser/parser-fplo/parser_fplo_14.py
index 76c8d0a1e9ad78af7ffc6ee32dc0a4c1bcf2f73f..b14e03e2a0db69e2e374f70558fa958871e978d4 100755
--- a/parser/parser-fplo/parser_fplo_14.py
+++ b/parser/parser-fplo/parser_fplo_14.py
@@ -30,7 +30,7 @@ from nomadcore.parser_backend import valueForStrValue
from FploCommon import RE_f, RE_i, cRE_f, cRE_i
from nomadcore.parser_backend import valueForStrValue
import FploInputParser
-
+from FploInputParser import metaN
LOGGER = logging.getLogger(__name__)
@@ -46,23 +46,23 @@ FPLO_RELATIVISTIC = {
# lookup table translating XC functional from fplo to NOMAD
FPLO_XC_FUNCTIONAL = {
'Exchange only (LSDA)': [
- { 'XC_functional_name': 'LDA_X' },
+ { 'xc_functional_name': 'LDA_X' },
],
'von Barth Hedin (LSDA)': [
- { 'XC_functional_name': 'LDA_X' },
- { 'XC_functional_name': 'LDA_C_VBH' },
+ { 'xc_functional_name': 'LDA_X' },
+ { 'xc_functional_name': 'LDA_C_VBH' },
],
'Perdew and Zunger (LSDA)': [
- { 'XC_functional_name': 'LDA_X' },
- { 'XC_functional_name': 'LDA_C_PZ' },
+ { 'xc_functional_name': 'LDA_X' },
+ { 'xc_functional_name': 'LDA_C_PZ' },
],
'Perdew Wang 92 (LSDA)': [
- { 'XC_functional_name': 'LDA_X' },
- { 'XC_functional_name': 'LDA_C_PW' },
+ { 'xc_functional_name': 'LDA_X' },
+ { 'xc_functional_name': 'LDA_C_PW' },
],
'Perdew Burke Ernzerhof 96 (GGA)': [
- { 'XC_functional_name': 'GGA_X_PBE' },
- { 'XC_functional_name': 'GGA_C_PBE' },
+ { 'xc_functional_name': 'GGA_X_PBE' },
+ { 'xc_functional_name': 'GGA_C_PBE' },
],
}
@@ -352,7 +352,7 @@ class ParserFplo14(object):
SM(name='mXC',
startReStr=r"\s*XC version :\s*(?P<x_fplo_xc_functional_number>\d+)\s*-\s*(?P<x_fplo_xc_functional>.*?)\s*$",
adHoc=lambda p: self.addSectionDictList(
- p.backend, 'section_XC_functionals',
+ p.backend, 'section_xc_functionals',
FPLO_XC_FUNCTIONAL[p.lastMatch['x_fplo_xc_functional']])
),
SM(name='mLSDApU_stuff',
@@ -383,12 +383,12 @@ class ParserFplo14(object):
r"\s*(?P<x_fplo_t_dft_plus_u_species_subshell_species>\d+)" +
r"\s+(?P<x_fplo_t_dft_plus_u_species_subshell_element>\S+)" +
r"\s+(?P<x_fplo_t_dft_plus_u_species_subshell_subshell>\S+)" +
- r"\s+(?P<x_fplo_t_dft_plus_u_species_subshell_F0__eV>" + RE_f + r")" +
- r"\s+(?P<x_fplo_t_dft_plus_u_species_subshell_F2__eV>" + RE_f + r")" +
- r"\s+(?P<x_fplo_t_dft_plus_u_species_subshell_F4__eV>" + RE_f + r")" +
- r"\s+(?P<x_fplo_t_dft_plus_u_species_subshell_F6__eV>" + RE_f + r")" +
- r"\s+(?P<x_fplo_t_dft_plus_u_species_subshell_U__eV>" + RE_f + r")" +
- r"\s+(?P<x_fplo_t_dft_plus_u_species_subshell_J__eV>" + RE_f + r")" +
+ r"\s+(?P<x_fplo_t_dft_plus_u_species_subshell_f0__eV>" + RE_f + r")" +
+ r"\s+(?P<x_fplo_t_dft_plus_u_species_subshell_f2__eV>" + RE_f + r")" +
+ r"\s+(?P<x_fplo_t_dft_plus_u_species_subshell_f4__eV>" + RE_f + r")" +
+ r"\s+(?P<x_fplo_t_dft_plus_u_species_subshell_f6__eV>" + RE_f + r")" +
+ r"\s+(?P<x_fplo_t_dft_plus_u_species_subshell_u__eV>" + RE_f + r")" +
+ r"\s+(?P<x_fplo_t_dft_plus_u_species_subshell_j__eV>" + RE_f + r")" +
r"\s*$"
)
),
@@ -501,22 +501,22 @@ class ParserFplo14(object):
dft_plus_u_per_species_orbital[species][subshell] = {
# code-independent orbital data
'dft_plus_u_orbital_label': subshell,
- 'dft_plus_u_orbital_U':
- section_method['x_fplo_t_dft_plus_u_species_subshell_U'][species_orbital_idx],
- 'dft_plus_u_orbital_J':
- section_method['x_fplo_t_dft_plus_u_species_subshell_J'][species_orbital_idx],
+ 'dft_plus_u_orbital_u':
+ section_method['x_fplo_t_dft_plus_u_species_subshell_u'][species_orbital_idx],
+ 'dft_plus_u_orbital_j':
+ section_method['x_fplo_t_dft_plus_u_species_subshell_j'][species_orbital_idx],
# code-specific orbital data
'x_fplo_dft_plus_u_orbital_species': species,
'x_fplo_dft_plus_u_orbital_element':
section_method['x_fplo_t_dft_plus_u_species_subshell_element'][species_orbital_idx],
- 'x_fplo_dft_plus_u_orbital_F0':
- section_method['x_fplo_t_dft_plus_u_species_subshell_F0'][species_orbital_idx],
- 'x_fplo_dft_plus_u_orbital_F2':
- section_method['x_fplo_t_dft_plus_u_species_subshell_F2'][species_orbital_idx],
- 'x_fplo_dft_plus_u_orbital_F4':
- section_method['x_fplo_t_dft_plus_u_species_subshell_F4'][species_orbital_idx],
- 'x_fplo_dft_plus_u_orbital_F6':
- section_method['x_fplo_t_dft_plus_u_species_subshell_F6'][species_orbital_idx],
+ 'x_fplo_dft_plus_u_orbital_f0':
+ section_method['x_fplo_t_dft_plus_u_species_subshell_f0'][species_orbital_idx],
+ 'x_fplo_dft_plus_u_orbital_f2':
+ section_method['x_fplo_t_dft_plus_u_species_subshell_f2'][species_orbital_idx],
+ 'x_fplo_dft_plus_u_orbital_f4':
+ section_method['x_fplo_t_dft_plus_u_species_subshell_f4'][species_orbital_idx],
+ 'x_fplo_dft_plus_u_orbital_f6':
+ section_method['x_fplo_t_dft_plus_u_species_subshell_f6'][species_orbital_idx],
}
return dft_plus_u_per_species_orbital
@@ -640,7 +640,7 @@ class ParserFplo14(object):
def onClose_section_single_configuration_calculation(
self, backend, gIndex, section):
backend.addValue('single_configuration_calculation_to_system_ref', self.sectionIdx['system'])
- backend.addValue('single_configuration_to_calculation_method_ref', self.sectionIdx['method'])
+ backend.addValue('single_configuration_calculation_to_method_ref', self.sectionIdx['method'])
scf_iter = self.section['scf_iteration']
backend.addValue(
'energy_total',
@@ -687,13 +687,13 @@ class ParserFplo14(object):
self.addSectionDict(backend, section_name, section_dict)
def addSectionDict(self, backend, section_name, section_dict):
- gIndex = backend.openSection(section_name)
+ gIndex = backend.openSection(metaN(section_name))
for key, value in sorted(section_dict.items()):
if isinstance(value, (list,dict)):
- backend.addValue(key, value)
+ backend.addValue(metaN(key), value)
else:
- backend.addValue(key, value)
- backend.closeSection(section_name, gIndex)
+ backend.addValue(metaN(key), value)
+ backend.closeSection(metaN(section_name), gIndex)
if __name__ == "__main__":
parser = ParserFplo14()
diff --git a/src/main/scala/eu/nomad_lab/parsers/FploParser.scala b/src/main/scala/eu/nomad_lab/parsers/FploParser.scala
index cb714f2d950ffaf7f33be9335145522a79f91603..d2da26e05b4b4f98c0cb950dd68e8004d018706c 100644
--- a/src/main/scala/eu/nomad_lab/parsers/FploParser.scala
+++ b/src/main/scala/eu/nomad_lab/parsers/FploParser.scala
@@ -47,10 +47,10 @@ object FploParser extends SimpleExternalParserGenerator(
"parser-fplo/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/fplo.nomadmetainfo.json",
- "nomad_meta_info/fplo.temporaries.nomadmetainfo.json",
- "nomad_meta_info/fplo.input.autogenerated.nomadmetainfo.json"
+ "nomad_meta_info/fplo_temporaries.nomadmetainfo.json",
+ "nomad_meta_info/fplo_input_autogenerated.nomadmetainfo.json"
) ++ DefaultPythonInterpreter.commonFiles(),
dirMap = Map(
"parser-fplo" -> "parsers/fplo/parser/parser-fplo",