Commit 4d9b97f3 authored by Aliaksei Mazheika's avatar Aliaksei Mazheika
Browse files

debugging

parent 89b6b777
......@@ -168,6 +168,7 @@ def build_TurbomoleMainFileSimpleMatcher():
sections = ['turbomole_section_eigenvalues_list%s' % addStr],
subMatchers = [
SM (r"\s*(?: irrep)\s*(?P<turbomole_irreducible_representation_state%s>[0-9a\s]+)" % (1 * (addStr,)), repeats = True),
#SM (r"\s*(?: irrep)\s*(?P<turbomole_irreducible_representation_state%s>[0-9a\s]+)\s*(?P<turbomole_irreducible_representation_state%s>[0-9a\s]+)\s*(?P<turbomole_irreducible_representation_state%s>[0-9a\s]+)\s*(?P<turbomole_irreducible_representation_state%s>[0-9a\s]+)\s*(?P<turbomole_irreducible_representation_state%s>[0-9a\s]+)" % (addStr, addStr, addStr, addStr, addStr), repeats = True),
SM (r"\s*(?: eigenvalues H)\s*[-+0-9.eEdD\s]+", repeats = True),
SM (r"\s*(?: eV)\s*(?P<turbomole_eigenvalue_eigenvalue%s>[-+0-9.eEdD]+)" % (1 * (addStr,)), repeats = True)#,
# SM (r"\s*(?: occupation)\s*(?P<turbomole_eigenvalue_occupation%s>[0-9.\s]+)" % (1 * (addStr,)), repeats = True)
......@@ -347,10 +348,6 @@ def build_TurbomoleMainFileSimpleMatcher():
# now construct the two subMatchers
GWEigenvaluesGroupSubMatcher = build_GWeigenvaluesGroupSubMatcher('_perturbativeGW')
<<<<<<< HEAD
=======
>>>>>>> b6bb1d2138e93850cc80bc3d95e6d25c208e3b56
########################################
# return main Parser
########################################
......@@ -362,7 +359,6 @@ def build_TurbomoleMainFileSimpleMatcher():
sections = ['section_run'],
subMatchers = [
SM (name = 'ProgramHeader',
<<<<<<< HEAD
startReStr = r"",
subMatchers = [
SM (r"\s*proper\s*\((?P<turbomole_nodename>[a-zA-Z0-9.]+)\) \: TURBOMOLE (?P<turbomole_program_version>[a-zA-Z0-9.]+)"),
......@@ -409,13 +405,11 @@ def build_TurbomoleMainFileSimpleMatcher():
SM (r"\s*haga\s*\((?P<turbomole_nodename>[a-zA-Z0-9.]+)\) \: TURBOMOLE (?P<turbomole_program_version>[a-zA-Z0-9.]+)"),
SM (r"\s*intense\s*\((?P<turbomole_nodename>[a-zA-Z0-9.]+)\) \: TURBOMOLE (?P<turbomole_program_version>[a-zA-Z0-9.]+)"),
SM (r"\s*mpgrad\s*\((?P<turbomole_nodename>[a-zA-Z0-9.]+)\) \: TURBOMOLE (?P<turbomole_program_version>[a-zA-Z0-9.]+)")
=======
# startReStr = r"\s*RUNNING PROGRAM",
startReStr = r"",
subMatchers = [
#startReStr = r"",
#subMatchers = [
# SM (r"\s*TURBOMOLE V(?P<turbomole_program_version>[0-9.]+)")
SM (r"\s*dscf \((?P<turbomole_nodename>[a-zA-Z0-9]+)\) \: TURBOMOLE V(?P<turbomole_program_version>[0-9.]+)")
>>>>>>> b6bb1d2138e93850cc80bc3d95e6d25c208e3b56
#SM (r"\s*dscf \((?P<turbomole_nodename>[a-zA-Z0-9]+)\) \: TURBOMOLE V(?P<turbomole_program_version>[0-9.]+)")
]), # END ProgramHeader
#=============================================================================
# read OUPUT file *.r, the method part comes from INPUT file *.i, so we
......
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