diff --git a/parser/parser-onetep/OnetepParser.py b/parser/parser-onetep/OnetepParser.py index fdc7a96f684e9526b96630c96f68592340b482e6..721aa95d10af0e2579c0776fd9e42eab9bb3d843 100644 --- a/parser/parser-onetep/OnetepParser.py +++ b/parser/parser-onetep/OnetepParser.py @@ -1867,6 +1867,16 @@ def build_onetepMainFileSimpleMatcher(): ]), ]), ]) + pdos = SM (name = 'pdos', + startReStr = r"\s\=\>\sComputing Gaussian smeared pDOS\s\<\=\s*", + sections = ["section_dos"], + repeats = True, + # endReStr = r"\=*\s*", + # endReStr =r"\s*\.\.\.\.\.\.\.\s*\-\-\- gap \-\-\s*\.\.\.\.\.\.\.\.\.\s*", + + subMatchers = [ + SM(r"\<QC\>\s*\[pdoswts\(.*\)\]\:\s*(?P<dos_energies>[-\d\.]+)\s*",repeats=True), + ]) singlepointSubMatcher = SM(name = 'single_point', # startReStr = r"\s*\<\<\<\<\< CALCULATION SUMMARY \>\>\>\>\>\s*", @@ -1961,6 +1971,7 @@ def build_onetepMainFileSimpleMatcher(): SM(r"\sBFGS\s\:\sGeometry optimization (?P<x_onetep_geom_converged>[a-z]+) to converge after\s*"), SM(r"\s[A-Za-z]+\:\sGeometry\soptimization\scompleted\s(?P<x_onetep_geom_converged>[a-z]+)\.\s*"), geomOptim_finalSubMatcher, + ]) @@ -2106,6 +2117,8 @@ def build_onetepMainFileSimpleMatcher(): SM(r"\s*dz\s\=\s*(?P<x_onetep_total_dipole_moment_store>[-\d\.]+)\s*"), SM(r"\s*Magnitude\s\(e\.bohr\)\:\s*(?P<x_onetep_total_dipole_moment_magnitude>[-\d\.]+)\s*"), ]) + + ######################################## # return main Parser ################### ######################################## @@ -2177,24 +2190,25 @@ def build_onetepMainFileSimpleMatcher(): # KernelOptimSubMatcher, # energycomponentsSubMatcher, singlepointSubMatcher, - + Dipole_moments, Mulliken_SubMatcher, Natural_SubMatcher, + Orbital_SubMatcher, + - - + #pdos, SM(name = 'calc_time', startReStr = r"\-\-\-*\sTIMING INFORMATION\s\-\-\-*", - sections = ['x_onetep_section_time'], + #sections = ['x_onetep_section_time'], subMatchers = [ SM(r"AVERAGE TIME\:\s*(?P<x_onetep_avarage_time>[0-9.]*)"), # matching final converged total energy - SM(r"TOTAL TIME\:\s*(?P<x_onetep_total_time>[0-9.]*)"), + SM(r"TOTAL TIME\:\s*(?P<time_run_wall_end>[0-9.]*)"), SM(r"Job completed\:\s*(?P<x_onetep_final_date>[0-9.-]*)(?P<x_onetep_final_time>[0-9.:]*)"), ]), # CLOSING section_onetep_time - + ])