diff --git a/parser/parser-wien2k/#wien2k_parser_struct.py# b/parser/parser-wien2k/#wien2k_parser_struct.py#
deleted file mode 100644
index 72e24285e05c2253a67d579993315f26c621d098..0000000000000000000000000000000000000000
--- a/parser/parser-wien2k/#wien2k_parser_struct.py#
+++ /dev/null
@@ -1,71 +0,0 @@
-from builtins import object
-import setup_paths
-from nomadcore.simple_parser import mainFunction, CachingLevel
-from nomadcore.simple_parser import SimpleMatcher as SM
-from nomadcore.local_meta_info import loadJsonFile, InfoKindEl
-import os, sys, json
-
-class Wien2kStructContext(object):
- """context for wien2k struct parser"""
-
- def __init__(self):
- self.parser = None
-
- def initialize_values(self):
- """allows to reset values if the same superContext is used to parse different files"""
- pass
-
- def startedParsing(self, path, parser):
- """called when parsing starts"""
- self.parser = parser
- # allows to reset values if the same superContext is used to parse different files
- self.initialize_values()
-
-
-# description of the input
-def buildStructureMatchers():
- return SM(
- name = 'root',
- weak = True,
- startReStr = "",
- sections = ["section_run", "section_system"],
- subMatchers = [
- SM(name = 'systemName',
- startReStr = r"(?P<x_wien2k_system_nameIn>.*)"),
- SM(r"\w+\s*LATTICE,NONEQUIV\.ATOMS.\s*(?P<x_wien2k_nonequiv_atoms>[0-9]+)"),
- SM(r"(?P<x_wien2k_calc_mode>.*)"),
- # SM(r"\s*(?P<x_wien2k_unit_cell_param_a>[-+0-9.eEdD]+)\s*(?P<x_wien2k_unit_cell_param_b>[-+0-9.eEdD]+)\s*(?P<x_wien2k_unit_cell_param_c>[-+0-9.eEdD]+)\s*(?P<x_wien2k_angle_between_unit_axis_alfa>[-+0-9.eEdD]{9})\s*(?P<x_wien2k_angle_between_unit_axis_beta>[-+0-9.eEdD]{9})\s*(?P<x_wien2k_angle_between_unit_axis_gamma>[-+0-9.eEdD]+)"),
- SM(r"\s*(?P<x_wien2k_unit_cell_param_a>[-+0-9]*\.\d{0,6}){0,10}\s*(?P<x_wien2k_unit_cell_param_b>[-+0-9]*\.\d{0,6}){0,10}\s*(?P<x_wien2k_unit_cell_param_c>[-+0-9]*\.\d{0,6}){0,10}\s*(?P<x_wien2k_angle_between_unit_axis_alfa>[-+]?[0-9]*\.\d{0,6}){0,10}\s*(?P<x_wien2k_angle_between_unit_axis_beta>[-+]?[0-9]*\.\d{0,6}){0,10}\s*(?P<x_wien2k_angle_between_unit_axis_gamma>[-+]?[0-9]*\.\d*)"),
- SM(r"\s*ATOM\s*[-0-9]+:\s*X=(?P<x_wien2k_atom_pos_x>[-+0-9.eEdD]+)\s*Y=(?P<x_wien2k_atom_pos_y>[-+0-9.eEdD]+)\s*Z=(?P<x_wien2k_atom_pos_z>[-+0-9.eEdD]+)",
- repeats=True,
- sections=["x_wien2k_section_equiv_atoms"],
- subMatchers=[
- SM(r"\s*[-0-9]+:\s*X=(?P<x_wien2k_atom_pos_x>[-+0-9.eEdD]+)\s*Y=(?P<x_wien2k_atom_pos_y>[-+0-9.eEdD]+)\s*Z=(?P<x_wien2k_atom_pos_z>[-+0-9.eEdD]+)",
- repeats=True
- ),
- # SM(r"\s*(?P<atom>.{10})\s*NPT=\s*(?P<NPT>[0-9]+)\s*R0=(?P<r0>[0-9.]+)\s*RMT=\s*(?P<rmt>[0-9.]+)\s*Z:\s*(?P<z>[0-9.]+)",)
- SM(r"\s*(?P<x_wien2k_atom_name>^.+)\s*NPT=\s*(?P<x_wien2k_NPT>[0-9]+)\s*R0=(?P<x_wien2k_R0>[0-9.]+)\s*RMT=\s*(?P<x_wien2k_RMT>[0-9.]+)\s*Z:\s*(?P<x_wien2k_atomic_number_Z>[0-9.]+)",)
- ]
- )
- ])
-
-def get_cachingLevelForMetaName(metaInfoEnv, CachingLvl):
- """Sets the caching level for the metadata.
-
- Args:
- metaInfoEnv: metadata which is an object of the class InfoKindEnv in nomadcore.local_meta_info.py.
- CachingLvl: Sets the CachingLevel for the sections k_band, run, and single_configuration_calculation.
- This allows to run the parser without opening new sections.
-
- Returns:
- Dictionary with metaname as key and caching level as value.
- """
- # manually adjust caching of metadata
- cachingLevelForMetaName = {
- 'section_run': CachingLvl,
- 'section_system': CachingLvl
- }
- cachingLevelForMetaName["x_wien2k_system_nameIn"] = CachingLevel.ForwardAndCache
- return cachingLevelForMetaName
-
-# loading metadata from nomad-meta-info/meta_info/nomad_meta_info/fhi_aims.nomadmetainfo.json
diff --git a/parser/parser-wien2k/wien2k_parser_in0.py b/parser/parser-wien2k/wien2k_parser_in0.py
index 1e0492c7b33d300e7ee9b8d72572539b3aef3da1..b602d6a2a3988845a08125bb9882f9d868de6b13 100644
--- a/parser/parser-wien2k/wien2k_parser_in0.py
+++ b/parser/parser-wien2k/wien2k_parser_in0.py
@@ -28,25 +28,24 @@ def buildIn0Matchers():
name = 'root',
weak = True,
startReStr = "",
- sections = ["section_run", "section_system"],
+ sections = ["section_run", "section_method"],
subMatchers = [
- SM(name = 'systemName',
- startReStr = r"(?P<x_wien2k_system_nameIn>.*)"),
- SM(r"\w+\s*LATTICE,NONEQUIV\.ATOMS.\s*(?P<x_wien2k_nonequiv_atoms>[0-9]+)"),
- SM(r"(?P<x_wien2k_calc_mode>.*)"),
- # SM(r"\s*(?P<x_wien2k_unit_cell_param_a>[-+0-9.eEdD]+)\s*(?P<x_wien2k_unit_cell_param_b>[-+0-9.eEdD]+)\s*(?P<x_wien2k_unit_cell_param_c>[-+0-9.eEdD]+)\s*(?P<x_wien2k_angle_between_unit_axis_alfa>[-+0-9.eEdD]{9})\s*(?P<x_wien2k_angle_between_unit_axis_beta>[-+0-9.eEdD]{9})\s*(?P<x_wien2k_angle_between_unit_axis_gamma>[-+0-9.eEdD]+)"),
- SM(r"\s*(?P<x_wien2k_unit_cell_param_a>[-+0-9]*\.\d{0,6}){0,10}\s*(?P<x_wien2k_unit_cell_param_b>[-+0-9]*\.\d{0,6}){0,10}\s*(?P<x_wien2k_unit_cell_param_c>[-+0-9]*\.\d{0,6}){0,10}\s*(?P<x_wien2k_angle_between_unit_axis_alfa>[-+]?[0-9]*\.\d{0,6}){0,10}\s*(?P<x_wien2k_angle_between_unit_axis_beta>[-+]?[0-9]*\.\d{0,6}){0,10}\s*(?P<x_wien2k_angle_between_unit_axis_gamma>[-+]?[0-9]*\.\d*)"),
- SM(r"\s*ATOM\s*[-0-9]+:\s*X=(?P<x_wien2k_atom_pos_x>[-+0-9.eEdD]+)\s*Y=(?P<x_wien2k_atom_pos_y>[-+0-9.eEdD]+)\s*Z=(?P<x_wien2k_atom_pos_z>[-+0-9.eEdD]+)",
- repeats=True,
- sections=["x_wien2k_section_equiv_atoms"],
- subMatchers=[
- SM(r"\s*[-0-9]+:\s*X=(?P<x_wien2k_atom_pos_x>[-+0-9.eEdD]+)\s*Y=(?P<x_wien2k_atom_pos_y>[-+0-9.eEdD]+)\s*Z=(?P<x_wien2k_atom_pos_z>[-+0-9.eEdD]+)",
- repeats=True
- ),
- # SM(r"\s*(?P<atom>.{10})\s*NPT=\s*(?P<NPT>[0-9]+)\s*R0=(?P<r0>[0-9.]+)\s*RMT=\s*(?P<rmt>[0-9.]+)\s*Z:\s*(?P<z>[0-9.]+)",)
- SM(r"\s*(?P<x_wien2k_atom_name>^.+)\s*NPT=\s*(?P<x_wien2k_NPT>[0-9]+)\s*R0=(?P<x_wien2k_R0>[0-9.]+)\s*RMT=\s*(?P<x_wien2k_RMT>[0-9.]+)\s*Z:\s*(?P<x_wien2k_atomic_number_Z>[0-9.]+)",)
- ]
- )
+# SM(name = 'systemName',
+# startReStr = r"(?P<x_wien2k_system_nameIn>.*)"),
+ SM(r"(?P<x_wien2k_switch>\w*)\s*(?P<x_wien2k_indxc>[0-9]+)\s*.*"),
+ SM(r"\s*(?P<x_wien2k_ifft_x>[0-9]+)\s*(?P<x_wien2k_ifft_y>[0-9]+)\s*(?P<x_wien2k_ifft_z>[0-9]+)\s*(?P<x_wien2k_ifft_factor>[0-9.]+)\s*(?P<x_wien2k_iprint>[0-9]+).*")
+# SM(r"(?P<x_wien2k_calc_mode>.*)"),
+# SM(r"\s*(?P<x_wien2k_unit_cell_param_a>[-+0-9]*\.\d{0,6}){0,10}\s*(?P<x_wien2k_unit_cell_param_b>[-+0-9]*\.\d{0,6}){0,10}\s*(?P<x_wien2k_unit_cell_param_c>[-+0-9]*\.\d{0,6}){0,10}\s*(?P<x_wien2k_angle_between_unit_axis_alfa>[-+]?[0-9]*\.\d{0,6}){0,10}\s*(?P<x_wien2k_angle_between_unit_axis_beta>[-+]?[0-9]*\.\d{0,6}){0,10}\s*(?P<x_wien2k_angle_between_unit_axis_gamma>[-+]?[0-9]*\.\d*)"),
+# SM(r"\s*ATOM\s*[-0-9]+:\s*X=(?P<x_wien2k_atom_pos_x>[-+0-9.eEdD]+)\s*Y=(?P<x_wien2k_atom_pos_y>[-+0-9.eEdD]+)\s*Z=(?P<x_wien2k_atom_pos_z>[-+0-9.eEdD]+)",
+# repeats=True,
+# sections=["x_wien2k_section_equiv_atoms"],
+# subMatchers=[
+# SM(r"\s*[-0-9]+:\s*X=(?P<x_wien2k_atom_pos_x>[-+0-9.eEdD]+)\s*Y=(?P<x_wien2k_atom_pos_y>[-+0-9.eEdD]+)\s*Z=(?P<x_wien2k_atom_pos_z>[-+0-9.eEdD]+)",
+# repeats=True
+# ),
+# SM(r"\s*(?P<x_wien2k_atom_name>^.+)\s*NPT=\s*(?P<x_wien2k_NPT>[0-9]+)\s*R0=(?P<x_wien2k_R0>[0-9.]+)\s*RMT=\s*(?P<x_wien2k_RMT>[0-9.]+)\s*Z:\s*(?P<x_wien2k_atomic_number_Z>[0-9.]+)",)
+# ]
+# )
])
def get_cachingLevelForMetaName(metaInfoEnv, CachingLvl):
@@ -63,9 +62,8 @@ def get_cachingLevelForMetaName(metaInfoEnv, CachingLvl):
# manually adjust caching of metadata
cachingLevelForMetaName = {
'section_run': CachingLvl,
- 'section_system': CachingLvl
+ 'section_method': CachingLvl
}
- cachingLevelForMetaName["x_wien2k_system_nameIn"] = CachingLevel.ForwardAndCache
return cachingLevelForMetaName
# loading metadata from nomad-meta-info/meta_info/nomad_meta_info/fhi_aims.nomadmetainfo.json
diff --git a/src/main/scala/eu/nomad_lab/parsers/Wien2kParser.scala b/src/main/scala/eu/nomad_lab/parsers/Wien2kParser.scala
index ad314e254be5be879a8661be5d720686ae309198..781f0a2f5e011e3e1300fd3333ce9f4e6ede08eb 100644
--- a/src/main/scala/eu/nomad_lab/parsers/Wien2kParser.scala
+++ b/src/main/scala/eu/nomad_lab/parsers/Wien2kParser.scala
@@ -27,6 +27,7 @@ object Wien2kParser extends SimpleExternalParserGenerator(
"--uri", "${mainFileUri}", "${mainFilePath}"),
resList = Seq(
"parser-wien2k/wien2k_parser.py",
+ "parser-wien2k/wien2k_parser_in0.py",
"parser-wien2k/wien2k_parser_struct.py",
"parser-wien2k/setup_paths.py",
"nomad_meta_info/public.nomadmetainfo.json",