diff --git a/parser/parser-gaussian/parser_gaussian.py b/parser/parser-gaussian/parser_gaussian.py index f1639cd8d753a5e145145ea789212f66041cb4fe..402065515eddba9ee670d30d5e63f2695d73dc03 100644 --- a/parser/parser-gaussian/parser_gaussian.py +++ b/parser/parser-gaussian/parser_gaussian.py @@ -125,11 +125,7 @@ mainFileDescription = SM( startReStr = r"\s*E2 =\s*", forwardMatch = True, subMatchers = [ -<<<<<<< HEAD SM(r"\s*E2 =\s*(?P[-+0-9EeDd.]+)\s*EUMP2 =\s*(?P[-+0-9EeDd.]+)"), -======= - SM(r"\s*E2 =\s*(?P[-+0-9EeDd.]+)\s*EUMP2 =\s*(?P[-+0-9EeDd.]+)"), ->>>>>>> Gaussian parser with ground and excited state energies SM(r"\s*E3=\s*(?P[-+0-9EeDd.]+)\s*EUMP3=\s*(?P[-+0-9EeDd.]+)\s*"), SM(r"\s*E4\(DQ\)=\s*(?P[-+0-9EeDd.]+)\s*UMP4\(DQ\)=\s*(?P[-+0-9EeDd.]+)\s*"), SM(r"\s*E4\(SDQ\)=\s*(?P[-+0-9EeDd.]+)\s*UMP4\(SDQ\)=\s*(?P[-+0-9EeDd.]+)"), @@ -495,16 +491,9 @@ class GaussianParserContext(object): Check for convergence of geometry optimization. """ # write SCF convergence and reset -<<<<<<< HEAD -<<<<<<< HEAD backend.addValue('x_gaussian_single_configuration_calculation_converged', self.scfConvergence) backend.addValue('energy_total', self.scfenergyconverged[-1]) -======= backend.addValue('single_configuration_calculation_converged', self.scfConvergence) ->>>>>>> Gaussian parser with ground and excited state energies -======= - backend.addValue('single_configuration_calculation_converged', self.scfConvergence) ->>>>>>> Gaussian parser with ground and excited state energies self.scfConvergence = False # start with -1 since zeroth iteration is the initialization self.scfIterNr = -1 @@ -1083,11 +1072,7 @@ class GaussianParserContext(object): methodreal = method2 else: for n in range(2,9): -<<<<<<< HEAD if method2[0:n] in methodDict.keys(): -======= - if method2[0:n] in methodDict.keys(): ->>>>>>> Gaussian parser with ground and excited state energies if method2[0:n] in xcDict.keys(): method = 'DFT' methodWrite = True @@ -1098,11 +1083,7 @@ class GaussianParserContext(object): if method2[0:9] == 'CBSEXTRAP': method = method2[0:9] methodWrite = True -<<<<<<< HEAD methodreal = method2 -======= - methodreal = method2 ->>>>>>> Gaussian parser with ground and excited state energies rest = settings.split('/')[1].replace("'","").replace("]","") rest = rest.upper() for x in rest.split(): @@ -1151,11 +1132,7 @@ class GaussianParserContext(object): basissetWrite = True basissetreal = '6-31' + method2[4:] slashes = settings.count('/') -<<<<<<< HEAD if slashes > 1: -======= - if slashes > 1: ->>>>>>> Gaussian parser with ground and excited state energies rest2 = settings.split()[1] rest2 = rest2.upper() for z in rest2.split('/'):