1st version: program name metadata

parser/parser-elk/parser_elk.py

@@ -22,39 +22,59 @@ class ElkContext(object):
         self.initialize_values()
 
 # description of the input
-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.]+)")
-                  ]
-              )
-           ]
-       )
+mainFileDescription = \
+    SM(name = "root matcher",
+       startReStr = "",
+       weak = True,
+       subMatchers = [
+         SM(name = "header",
+         startReStr = r"\s*\|\s*Elk\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']
+            ),
+          ])
     ])
 
+
+
+#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 = {