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Commit e91271bd authored by temok-mx's avatar temok-mx
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Merge branch 'nomad-fair' of https://gitlab.mpcdf.mpg.de/nomad-lab/parser-fhi-aims into nomad-fair

parents 3a25813d d41ed9c3
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......@@ -204,11 +204,12 @@ class FhiAimsParserContext(object):
# write dos
# The explanation why we write the dos not unil section_run closes is given in onClose_section_dos.
if self.dos_energies is not None and self.dos_values is not None:
gIndexTmp = backend.openSection('x_fhi_aims_section_dos')
backend.addValue('x_fhi_aims_dos_to_single_configuration_ref', self.dosRefSingleConfigurationCalculation)
backend.addArrayValues('x_fhi_aims_dos_energies', self.dos_energies)
backend.addArrayValues('x_fhi_aims_dos_values', self.dos_values)
backend.closeSection('x_fhi_aims_section_dos', gIndexTmp)
gIndexTmp = backend.superBackend.openSection('section_dos', parent_index=self.dosRefSingleConfigurationCalculation)
backend.superBackend.addArrayValues('dos_energies', self.dos_energies)
backend.superBackend.addArrayValues('dos_values', self.dos_values)
backend.superBackend.closeSection('section_dos', gIndexTmp)
# write geometry optimization convergence
if self.geoConvergence is not None:
backend.addValue('x_fhi_aims_geometry_optimization_converged', self.geoConvergence)
......
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