parse some basic variables

parser/parser-siesta/parser.py

 from __future__ import print_function
+import os
 import sys
 import setup_paths
 
@@ -7,8 +8,20 @@ from nomadcore.local_meta_info import loadJsonFile, InfoKindEl
 from nomadcore.unit_conversion.unit_conversion \
     import register_userdefined_quantity
 
+from util import floating
 
 arg = sys.argv[1]
+metaInfoPath = os.path.normpath(os.path.join(os.path.dirname(os.path.abspath(__file__)),"../../../../nomad-meta-info/meta_info/nomad_meta_info/siesta.nomadmetainfo.json"))
+metaInfoEnv, warnings = loadJsonFile(filePath=metaInfoPath,
+                                     dependencyLoader=None,
+                                     extraArgsHandling=InfoKindEl.ADD_EXTRA_ARGS,
+                                     uri=None)
+
+parser_info = {'name':'siesta-parser', 'version': '1.0'}
+
+def siesta_energy(title, meta):
+    return SM(r'siesta:\s*%s\s*=\s*(?P<%s__eV>\S*)' % (title, meta),
+              name=meta)
 
 infoFileDescription = SM(
     name='root',
@@ -16,9 +29,37 @@ infoFileDescription = SM(
     startReStr='',
     fixedStartValues={'program_name': 'siesta'},
     sections=['section_run'],
-    subFlags=SM.SubFlags.Sequenced,
+    subFlags=SM.SubFlags.Sequenced,  # sequenced or not?
     subMatchers=[
-        SM(r'Siesta Version: (?P<program_version>\S*)')
+        SM(r'Siesta Version: (?P<program_name>siesta)-(?P<program_version>\S*)',
+           name='name&version'),
+        SM(r'outcell: Unit cell vectors \(Ang\):', name='cell_header'),
+        SM(r'\s*Single-point calculation',
+           name='singleconfig',
+           sections=['section_single_configuration_calculation'],
+           subMatchers=[
+               SM(r'siesta: Final energy \(eV\):',
+                  name='energy_header',
+                  subMatchers=[
+                      siesta_energy('Band Struct\.', 'energy_sum_eigenvalues'),
+                      siesta_energy('Kinetic', 'electronic_kinetic_energy'),
+                      siesta_energy('Hartree', 'energy_electrostatic'),
+                      #siesta_energy('Ext\. field', ''),
+                      siesta_energy('Exch\.-corr\.', 'energy_XC'),
+                      #siesta_energy('Ion-electron', ''),
+                      #siesta_energy('Ion-Ion', ''),
+                      #siesta_energy('Ekinion', ''),
+                      siesta_energy('Total', 'energy_total')
+                      ])
+           ])
     ])
 
+class SiestaContext(object):
+    def startedParsing(self, *args, **kwargs):
+        pass
 
+mainFunction(mainFileDescription=infoFileDescription,
+             metaInfoEnv=metaInfoEnv,
+             parserInfo=parser_info,
+             cachingLevelForMetaName={},
+             superContext=SiestaContext())