diff --git a/parser/parser-wien2k/wien2k_parser.py b/parser/parser-wien2k/wien2k_parser.py
index db4b336a2692f3ed48e7c6da48354ab14c73ea4c..e1ddc15db094615b054a69e85aee5ab36a9f5da2 100644
--- a/parser/parser-wien2k/wien2k_parser.py
+++ b/parser/parser-wien2k/wien2k_parser.py
@@ -38,6 +38,7 @@ class Wien2kContext(object):
section["x_wien2k_release_date"][0])
def onOpen_section_system(self, backend, gIndex, section):
+ self.secSystemIndex = gIndex
mainFile = self.parser.fIn.fIn.name
fName = mainFile[:-4] + ".struct"
if os.path.exists(fName):
@@ -131,11 +132,6 @@ class Wien2kContext(object):
backend.addValue('single_configuration_calculation_to_system_ref', self.secSystemIndex)
- def onOpen_section_system(self, backend, gIndex, section):
- #if self.secSystemIndex is None:
- self.secSystemIndex = gIndex
-# self.secSystemIndex["single_configuration_calculation_to_system_ref"] = gIndex
-
def onClose_section_system(self, backend, gIndex, section):
#backend.addValue("smearing_kind", x_fleur_smearing_kind)
diff --git a/parser/parser-wien2k/wien2k_parser_in0.py b/parser/parser-wien2k/wien2k_parser_in0.py
index 359bb3ce19d94d36abb8e96780550e6c9eb0ecdb..ea609fe3ade5117b7a5f576d3224212f05c02842 100644
--- a/parser/parser-wien2k/wien2k_parser_in0.py
+++ b/parser/parser-wien2k/wien2k_parser_in0.py
@@ -3,7 +3,7 @@ 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
+import os, sys, json, logging
@@ -30,88 +30,88 @@ class Wien2kIn0Context(object):
def onClose_x_wien2k_section_XC(self, backend, gIndex, section):
xc_index = section["x_wien2k_indxc"] #[0]
+ # logging.error("winsectxc: %s -> %s", section, xc_index)
if not xc_index:
- functional = "XC_PBE"
- if functional:
- xc_map_legend = {
-
- '5': ['LDA_C_PW_RPA'],
- 'XC_LDA': ['LDA_X_2D'],
-
- '13': ['GGA_X_PBE', 'GGA_C_PBE'],
- 'XC_PBE':['GGA_X_PBE', 'GGA_C_PBE'],
-
- '19': ['GGA_X_PBE_SOL', 'GGA_C_PBE_SOL:'],
- 'XC_PBESOL': ['GGA_X_PBE_SOL', 'GGA_C_PBE_SOL:'],
-
- '11': ['GGA_X_WC'],
- 'XC_WC': ['GGA_X_WC'],
-
- '17': ['GGA_X_PW91'],
- 'EC_PW91': ['GGA_X_PW91'],
- 'VC_PW91': ['GGA_X_PW91'],
-
- '28': ['MGGA_X_TB09'],
- 'XC_MBJ': ['MGGA_X_TB09'],
-
- '29': ['MGGA_C_REVTPSS, GGA_C_REGTPSS'],
- 'XC_REVTPSS': ['MGGA_C_REVTPSS, GGA_C_REGTPSS'],
-
- '24': ['GGA_X_B88', 'GGA_C_LYP'],
- 'EX_B88': ['GGA_X_B88'],
- 'VX_B88': ['GGA_X_B88'],
- 'EC_LYP': ['GGA_C_LYP'],
- 'VC_LYP': ['GGA_C_LYP'],
-
- '18': ['HYB_GGA_XC_B3PW91'],
- 'XC_B3PW91': ['HYB_GGA_XC_B3PW91'],
-
- '27': ['MGGA_X_TPSS','MGGA_C_TPSS'],
- 'XC_TPSS': ['MGGA_X_TPSS','MGGA_C_TPSS'],
-
- '46':['GGA_X_HTBS'],
- 'XC_HTBS': ['GGA_X_HTBS'],
-
- '47': ['HYB_GGA_XC_B3LYP'],
- 'XC_B3LYP': ['HYB_GGA_XC_B3LYP'],
-
-
- # 51: ['-'],
- # EX_SLDA:
- # VX_SLDA:
-
- # 52: ['-'],
- # EX_SPBE:
- # VX_SPBE:
-
- # 53: ['-'],
- # EX_SWC:
- # VX_SWC:
-
- # 54: ['-'],
- # EX_SPBESOL:
- # VX_SPBESOL:
-
- # 55: ['-'],
- # EX_SB88:
- # VX_SB88:
-
- '6': ['HF_X'],
- 'EX_LDA': ['HF_X'],
- 'VX_LDA': ['HF_X']
- }
-
- # Push the functional string into the backend
- xc_map_legend = xc_map_legend.get(functional)
- if not xc_map_legend:
- raise Exception("Unhandled xc functional %s found" % functional)
-
-
- for xc_name in xc_map_legend:
- # for xc_name in xc_map_legend[xc_index]:
- s = backend.openSection("section_XC_functionals")
- backend.addValue("XC_functional_name", xc_name)
- backend.closeSection("section_XC_functionals", s)
+ xc_index = ["XC_PBE"]
+ xc_map_legend = {
+
+ '5': ['LDA_C_PW_RPA'],
+ 'XC_LDA': ['LDA_X_2D'],
+
+ '13': ['GGA_X_PBE', 'GGA_C_PBE'],
+ 'XC_PBE':['GGA_X_PBE', 'GGA_C_PBE'],
+
+ '19': ['GGA_X_PBE_SOL', 'GGA_C_PBE_SOL:'],
+ 'XC_PBESOL': ['GGA_X_PBE_SOL', 'GGA_C_PBE_SOL:'],
+
+ '11': ['GGA_X_WC'],
+ 'XC_WC': ['GGA_X_WC'],
+
+ '17': ['GGA_X_PW91'],
+ 'EC_PW91': ['GGA_X_PW91'],
+ 'VC_PW91': ['GGA_X_PW91'],
+
+ '28': ['MGGA_X_TB09'],
+ 'XC_MBJ': ['MGGA_X_TB09'],
+
+ '29': ['MGGA_C_REVTPSS, GGA_C_REGTPSS'],
+ 'XC_REVTPSS': ['MGGA_C_REVTPSS, GGA_C_REGTPSS'],
+
+ '24': ['GGA_X_B88', 'GGA_C_LYP'],
+ 'EX_B88': ['GGA_X_B88'],
+ 'VX_B88': ['GGA_X_B88'],
+ 'EC_LYP': ['GGA_C_LYP'],
+ 'VC_LYP': ['GGA_C_LYP'],
+
+ '18': ['HYB_GGA_XC_B3PW91'],
+ 'XC_B3PW91': ['HYB_GGA_XC_B3PW91'],
+
+ '27': ['MGGA_X_TPSS','MGGA_C_TPSS'],
+ 'XC_TPSS': ['MGGA_X_TPSS','MGGA_C_TPSS'],
+
+ '46':['GGA_X_HTBS'],
+ 'XC_HTBS': ['GGA_X_HTBS'],
+
+ '47': ['HYB_GGA_XC_B3LYP'],
+ 'XC_B3LYP': ['HYB_GGA_XC_B3LYP'],
+
+
+ # 51: ['-'],
+ # EX_SLDA:
+ # VX_SLDA:
+
+ # 52: ['-'],
+ # EX_SPBE:
+ # VX_SPBE:
+
+ # 53: ['-'],
+ # EX_SWC:
+ # VX_SWC:
+
+ # 54: ['-'],
+ # EX_SPBESOL:
+ # VX_SPBESOL:
+
+ # 55: ['-'],
+ # EX_SB88:
+ # VX_SB88:
+
+ '6': ['HF_X'],
+ 'EX_LDA': ['HF_X'],
+ 'VX_LDA': ['HF_X']
+ }
+
+ # Push the functional string into the backend
+ xc_map_legend = xc_map_legend.get(xc_index[0])
+ if not xc_map_legend:
+ raise Exception("Unhandled xc functional %s found" % xc_index)
+
+
+ for xc_name in xc_map_legend:
+ # for xc_name in xc_map_legend[xc_index]:
+ s = backend.openSection("section_XC_functionals")
+ backend.addValue("XC_functional_name", xc_name)
+ backend.closeSection("section_XC_functionals", s)
# description of the input
def buildIn0Matchers():
@@ -119,7 +119,7 @@ def buildIn0Matchers():
name = 'root',
weak = True,
startReStr = "",
- sections = ["section_run", "section_method", "section_XC_functionals"],
+ sections = ["section_run", "section_method"],
subMatchers = [
# SM(name = 'systemName',
# startReStr = r"(?P<x_wien2k_system_nameIn>.*)"),