diff --git a/parser/parser-elk/parser_elk.py b/parser/parser-elk/parser_elk.py index 17411f978a7e4333ba5923a7c48f3bd291ea4729..bf03413e7989c70cfbf724eddf8ec975a0d7d280 100644 --- a/parser/parser-elk/parser_elk.py +++ b/parser/parser-elk/parser_elk.py @@ -182,7 +182,7 @@ mainFileDescription = \ sections = ["section_run", "section_method"], subMatchers = [ SM(name = 'input', - startReStr = r"\|\sGround-state run starting from atomic densities\s\|\s", + startReStr = r"\|\sGround-state\s*[-a-zA-Z\s]+\s*\|\s", endReStr = r"\|\sDensity and potential initialised from atomic data\s", sections = ['section_system'], subMatchers = [ @@ -246,7 +246,7 @@ mainFileDescription = \ repeats = True, subMatchers = [ SM(name = "scfi totE", - startReStr =r"\|\s*Loop number\s*:", + startReStr =r"\|\s*[-a-zA-Z]+ number\s*:", sections = ["section_scf_iteration"], repeats = True, subMatchers = [ @@ -263,8 +263,8 @@ mainFileDescription = \ SM(r"\s*xc potential\s*:\s*(?P[-0-9.]+)"), SM(r"\s*exchange\s*:\s*(?P[-0-9.]+)"), SM(r"\s*correlation\s*:\s*(?P[-0-9.]+)"), - SM(r"\s*electron entropic\s*:\s*(?P[-0-9.]+)"), - SM(r"\s*total energy\s*:\s*(?P[-0-9.]+)"), + SM(r"\s*electron entropic\s*:\s*(?P[-0-9.]+([E]?[-]?[0-9]+))"), + SM(r"\s*total energy\s*:\s*(?P[-0-9.]+([E]?[-]?[0-9]+))"), SM(r"\s*Density of states at Fermi energy\s*:\s*(?P[-0-9.]+)"), SM(r"\s*Estimated indirect band gap\s*:\s*(?P[-0-9.]+)"), SM(r"\s*Estimated direct band gap\s*:\s*(?P[-0-9.]+)"),