improve parser

still failing because a new single_configuration_calculations section should
be opened for every single configuration calculation (for example every geoopt step).
parent 4e663d50
...@@ -364,7 +364,7 @@ class GaussianParserContext(object): ...@@ -364,7 +364,7 @@ class GaussianParserContext(object):
backend.addValue('x_gaussian_number_of_scf_iterations', self.scfIterNr) backend.addValue('x_gaussian_number_of_scf_iterations', self.scfIterNr)
# write SCF convergence and reset # write SCF convergence and reset
backend.addValue('x_gaussian_single_configuration_calculation_converged', self.scfConvergence) backend.addValue('x_gaussian_single_configuration_calculation_converged', self.scfConvergence)
backend.addValue('energy_total', self.scfenergyconverged) backend.addValue('energy_total', self.scfenergyconverged[-1])
self.scfConvergence = False self.scfConvergence = False
# check for geometry optimization convergence # check for geometry optimization convergence
if section['x_gaussian_geometry_optimization_converged'] is not None: if section['x_gaussian_geometry_optimization_converged'] is not None:
...@@ -1154,7 +1154,7 @@ class GaussianParserContext(object): ...@@ -1154,7 +1154,7 @@ class GaussianParserContext(object):
if len([basisset]) > 1: if len([basisset]) > 1:
logger.error("Found %d settings for the basis set: %s. This leads to an undefined behavior of the calculation and no metadata can be written for the basis set." % (len(method), method)) logger.error("Found %d settings for the basis set: %s. This leads to an undefined behavior of the calculation and no metadata can be written for the basis set." % (len(method), method))
else: else:
backend.superBackend.addValue('basisset', [basisset]) backend.superBackend.addValue('basis_set', basisset)
basissetList = basissetDict.get([basisset][-1]) basissetList = basissetDict.get([basisset][-1])
if basissetWrite: if basissetWrite:
if basissetList is not None: if basissetList is not None:
......
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