From 8fcd1fc29fa4ececb784ab17fd215fc7d554094b Mon Sep 17 00:00:00 2001 From: rosendo <rosendo.valero@gmail.com> Date: Tue, 19 Jul 2016 15:09:43 +0200 Subject: [PATCH] Gaussian parser with ground and excited state energies --- parser/parser-gaussian/parser_gaussian.py | 20 ++++++++++++++++++++ 1 file changed, 20 insertions(+) diff --git a/parser/parser-gaussian/parser_gaussian.py b/parser/parser-gaussian/parser_gaussian.py index 060b11f..f1639cd 100644 --- a/parser/parser-gaussian/parser_gaussian.py +++ b/parser/parser-gaussian/parser_gaussian.py @@ -125,7 +125,11 @@ mainFileDescription = SM( startReStr = r"\s*E2 =\s*", forwardMatch = True, subMatchers = [ +<<<<<<< HEAD SM(r"\s*E2 =\s*(?P<x_gaussian_mp2_correction_energy__hartree>[-+0-9EeDd.]+)\s*EUMP2 =\s*(?P<x_gaussian_mp2_energy__hartree>[-+0-9EeDd.]+)"), +======= + SM(r"\s*E2 =\s*(?P<x_gaussian_mp2_correction_energy__hartree>[-+0-9EeDd.]+)\s*EUMP2 =\s*(?P<x_gaussian_mp2_energy__hartree>[-+0-9EeDd.]+)"), +>>>>>>> Gaussian parser with ground and excited state energies SM(r"\s*E3=\s*(?P<x_gaussian_mp3_correction_energy__hartree>[-+0-9EeDd.]+)\s*EUMP3=\s*(?P<x_gaussian_mp3_energy__hartree>[-+0-9EeDd.]+)\s*"), SM(r"\s*E4\(DQ\)=\s*(?P<x_gaussian_mp4dq_correction_energy__hartree>[-+0-9EeDd.]+)\s*UMP4\(DQ\)=\s*(?P<x_gaussian_mp4dq_energy__hartree>[-+0-9EeDd.]+)\s*"), SM(r"\s*E4\(SDQ\)=\s*(?P<x_gaussian_mp4sdq_correction_energy__hartree>[-+0-9EeDd.]+)\s*UMP4\(SDQ\)=\s*(?P<x_gaussian_mp4sdq_energy__hartree>[-+0-9EeDd.]+)"), @@ -491,9 +495,13 @@ 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 @@ -1075,7 +1083,11 @@ 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 @@ -1086,7 +1098,11 @@ 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(): @@ -1135,7 +1151,11 @@ 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('/'): -- GitLab