try to recognize structure of files, defining SMs to match the runtime...

try to recognize structure of files, defining SMs to match the runtime execution order of different submodules of molcas

parser/parser-molcas/main.py

@@ -71,7 +71,9 @@ class MolcasContext(object):
         pass
 
     def onClose_section_method(self, backend, gindex, section):
-        pass  # DFT etc
+        scftype = section['x_molcas_scf_name']
+        if scftype is not None:
+            print('SCF', scftype)
 
     def onClose_section_system(self, backend, gindex, section):
         matrix = self.data.pop('coordinates')
@@ -156,7 +158,9 @@ def get_system_sm():
            name='structure',
            sections=['section_system'],
            subMatchers=[
-               SM(r'\s*\*+\s*Cartesian Coordinates / Bohr, Angstrom\s*\*+',
+               SM(r'\s*--------', name='bar'),
+               SM(r'.*?Cartesian Coordinates / Bohr, Angstrom\s*\*+',
+                  name='coords',
                   subMatchers=[
                       context.multi_sm('coordinates',
                                        r'\s*Center\s*Label\s*x\s*y\s*z\s*x\s*y\s*z',
@@ -186,6 +190,54 @@ def get_header_sm():
            ])
     return m
 
+def molcas_main_loop_sm():
+    m = SM(r'',
+           repeats=True,
+           subMatchers=[
+               SM(r'',
+                  name='main',
+                  endReStr=r'\s*Happy landing!',
+                  weak=True,
+                  #forwardMatch=True,
+                  subFlags=SM.SubFlags.Unordered,
+                  #repeats=True,
+                  subMatchers=[
+                      get_system_sm(),
+               #SM(r'')  # Always eat the line if another matcher does not
+                  ])
+           ])
+    return m
+
+molcas_modules = ('alaska|caspt2|casvb|ccsdt|cpf|expbas|ffpt|gateway|'
+                  'genano|grid_it|guessorb|guga|last_energy|loprop|mbpt2|'
+                  'mckinley|mclr|motra|mrci|numerical_gradient|rasscf|'
+                  'rassi|scf|slapaf|vibrot').split('|')
+
+def get_anymodule_sms():
+    sms = []
+    for modulename in molcas_modules:
+        sms.append(SM(r'\s*MOLCAS executing module %s' % modulename.upper(),
+                      name=modulename))
+    return sms
+
+def molcas_main_loop_sm2():
+    m = SM(r'--- Start Module: (\S+)',
+           endReStr='--- Stop Module:',
+           repeats=True,
+           name='module',
+           subMatchers=[
+               SM(r'\s*MOLCAS executing module SEWARD', name='seward',
+                  subMatchers=[
+                      get_system_sm()
+                  ]),
+               SM(r'\s*MOLCAS executing module SCF', name='scf',
+                  sections=['section_method'],
+                  subMatchers=[
+                      SM(r'\s*(?P<x_molcas_scf_name>\S+)\s*iterations: Energy and convergence statistics')
+                  ]),
+           ] + get_anymodule_sms())
+    return m
+
 mainFileDescription = SM(
     name='root',
     weak=True,
@@ -195,9 +247,9 @@ mainFileDescription = SM(
     sections=['section_run'],
     subMatchers=[
         get_header_sm(),
-        get_inputfile_echo_sm(),
-        get_system_sm(),
-        get_finalresults_sm(),
+        #get_inputfile_echo_sm(),
+        molcas_main_loop_sm2(),
+        #molcas_main_loop_sm(),
         SM(r'x^',  # force parser to parse the whole file
            name='impossible')
     ])