added brillouin zone metadata

parser/parser-elk/parser_elk.py

 from builtins import object
 import setup_paths
+import numpy as np
 from nomadcore.simple_parser import mainFunction, AncillaryParser, CachingLevel
 from nomadcore.simple_parser import SimpleMatcher as SM
 from nomadcore.local_meta_info import loadJsonFile, InfoKindEl
@@ -28,55 +29,21 @@ mainFileDescription = \
        weak = True,
        subMatchers = [
          SM(name = "header",
-         startReStr = r"\s*\|\s*Elk\s*(?P<program_version>[-a-zA-Z0-9]+)\s*started\s*=",
+         startReStr = r"\s*\|\s*Elk version\s*(?P<program_version>[-a-zA-Z0-9]+)\s*started\s*=",
          fixedStartValues={'program_name': 'elk', 'program_basis_set_type': '(L)APW+lo' },
             sections = ["section_run", "section_method"],
          subMatchers = [
            SM(name = 'input',
-              startReStr = r"\|\sStarting initialization",
-              endReStr = r"\|\sEnding initialization",
-              sections = ['section_system']
-            ),
+              startReStr = r"\|\sGroundi\-state run starting from atomic densities\s\|\s",
+              endReStr = r"\|\sDensity and potential initialised from atomic data\s",
+              sections = ['section_system'],
+              subMatchers = [
+    SM(r"\s*Unit cell volume\s*:\s*(?P<x_elk_unit_cell_volume__bohr3>[-0-9.]+)"),
+    SM(r"\s*Brillouin zone volume\s*:\s*(?P<x_elk_brillouin_zone_volume__bohr_3>[-0-9.]+)")
+           ] )
           ])
     ])
 
-
-
-#mainFileDescription = SM(
-#    name = 'root',
-#    weak = True,
-#    startReStr = "",
-#    subMatchers = [
-#        SM(name = 'newRun',
-#           startReStr = r"\s*:LABEL[0-9]+: using WIEN2k_(?:[0-9.]+) \(Release (?:[0-9/.]+)\) in ",
-#           repeats = True,
-#           required = True,
-#           forwardMatch = True,
-#           sections   = ['section_run', 'section_method', 'section_system', 'section_single_configuration_calculation'],
-#           subMatchers = [
-#               SM(
-#                   name = 'header',
-#                   startReStr = r"\s*:LABEL[0-9]+: using WIEN2k_(?P<x_wien2k_version>[0-9.]+) \(Release (?P<x_wien2k_release_date>[0-9/.]+)\) in ",
-#                   sections=["x_wien2k_header"],
-#                   fixedStartValues={'program_name': 'WIEN2k', 'program_basis_set_type': '(L)APW+lo' }
-#              ), SM(
-#                  name = "scf iteration",
-#                  startReStr = r"\s*:ITE(?P<x_wien2k_iteration_number>[0-9]+):\s*[0-9]*. ITERATION",
-#                  sections=["section_scf_iteration"],
-#                  repeats = True,
-#                  subMatchers=[
-#                      SM(r":NATO :\s*(?P<x_wien2k_number_of_independent_atoms>[0-9]+)INDEPENDENT AND\s*(?P<x_wien2k_total_atoms>[0-9]+)\s*TOTAL ATOMS IN UNITCELL"),
-#                      SM(r"\s*SUBSTANCE: (?P<x_wien2k_system_name>.*)"),
-#                      SM(r":POT\s*:\s*POTENTIAL OPTION\s*(?P<x_wien2k_potential_option>[0-9]+)"),
-#                      SM(r":VOL\s*:\s*UNIT CELL VOLUME\s*=\s*(?P<x_wien2k_unit_cell_volume__angstrom3>[0-9.]+)")
-#                  ]
-#              )
-#           ]
-#       )
-#    ])
-
-# loading metadata from nomad-meta-info/meta_info/nomad_meta_info/fhi_aims.nomadmetainfo.json
-
 parserInfo = {
   "name": "Elk"
 }