Skip to content
Snippets Groups Projects
Commit 49bc2765 authored by Mohamed, Fawzi Roberto (fawzi)'s avatar Mohamed, Fawzi Roberto (fawzi)
Browse files

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
No related branches found
No related tags found
No related merge requests found
...@@ -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:
......
0% Loading or .
You are about to add 0 people to the discussion. Proceed with caution.
Please register or to comment