I can't get it to use the simplematchers without them having opinions about...

I can't get it to use the simplematchers without them having opinions about how sections should open and close, so for now, let's just do some hacks.

parser/parser-octopus/octopus_info_parser.py

@@ -5,7 +5,7 @@ import setup_paths
 from nomadcore.simple_parser import SimpleMatcher as SM
 from nomadcore.local_meta_info import loadJsonFile, InfoKindEl
 from nomadcore.unit_conversion.unit_conversion \
-    import register_userdefined_quantity
+    import register_userdefined_quantity, convert_unit
 import os, sys, json
 
 from util import OCT_ENERGY_UNIT_NAME, f_num, i_num, numpattern, integer,\
@@ -80,6 +80,40 @@ class OctopusParserContext(object):
         #logging.getLogger("nomadcore.parsing").info("closing section_scf_iteration bla gIndex %d %s", gIndex, section.simpleValues)
         #self.scfIterNr += 1
 
+#def parse_infofile(meta_info_env, pew, fname):
+#    parse_file_without_decorations(pew, meta_info_env, infoFileDescription,
+#                                   parserInfo, OctopusParserContext(), fname)
+
+
 def parse_infofile(meta_info_env, pew, fname):
-    parse_file_without_decorations(pew, meta_info_env, infoFileDescription,
-                                   parserInfo, OctopusParserContext(), fname)
+    with open(fname) as fd:
+        for line in fd:
+            if line.startswith('SCF converged'):
+                iterations = int(line.split()[-2])
+                pew.addValue('x_octopus_info_scf_converged_iterations',
+                             iterations)
+                break
+        for line in fd:  # Jump down to energies:
+            if line.startswith('Energy ['):
+                octunit = line.strip().split()[-1].strip('[]:')
+                nomadunit = {'eV': 'eV', 'H': 'hartree'}[octunit]
+                break
+
+        names = {'Total': 'energy_total',
+                 'Free': 'energy_free',
+                 'Ion-ion': 'x_octopus_info_energy_ion_ion',
+                 'Eigenvalues': 'energy_sum_eigenvalues',
+                 'Hartree': 'energy_electrostatic',
+                 'Exchange': 'energy_X',
+                 'Correlation': 'energy_C',
+                 'vanderWaals': 'energy_van_der_Waals',
+                 '-TS': 'energy_correction_entropy',
+                 'Kinetic': 'electronic_kinetic_energy'}
+
+        for line in fd:
+            tokens = line.split()
+            if len(tokens) < 3:
+                continue
+            if tokens[0] in names:
+                pew.addValue(names[tokens[0]],
+                             convert_unit(float(tokens[2]), nomadunit))

parser/parser-octopus/octopus_logfile_parser.py

@@ -15,7 +15,7 @@ logFileDescription = SM(
     weak=True,
     startReStr='',
     fixedStartValues={'program_name': 'octopus'},
-    sections=['section_run'],
+    #sections=['section_run'],
     subFlags=SM.SubFlags.Sequenced,
     subMatchers=[
         SM(r'Version\s*:\s*%s' % word('program_version')),
@@ -29,6 +29,21 @@ class OctopusLogFileParserContext(object):
 
 
 def parse_logfile(meta_info_env, pew, fname):
-    parse_file_without_decorations(pew, meta_info_env, logFileDescription,
-                                   parserInfo, OctopusLogFileParserContext(),
-                                   fname)
+    # XXX this is just a hack until we decide to do more
+    maxlines = 100
+    with open(fname) as fd:
+        for i in range(maxlines):
+            line = next(fd)
+            if line.startswith('Version'):
+                version = line.split()[-1]
+                pew.addValue('program_version', version)
+            elif line.startswith('Revision'):
+                revision = line.split()[-1]
+                pew.addValue('x_octopus_log_svn_revision', revision)
+            # XXX more info
+
+
+#def parse_logfile(meta_info_env, pew, fname):
+#    parse_file_without_decorations(pew, meta_info_env, logFileDescription,
+#                                   parserInfo, OctopusLogFileParserContext(),
+#                                   fname)