Commit 811ce405 authored by Hagen-Henrik Kowalski's avatar Hagen-Henrik Kowalski
Browse files

bugfix

parent efe8c3d9
......@@ -26,17 +26,19 @@ def parse(name):
Parse.addValue("x_qhp_formula", material)
Parse.closeSection("section_system", system)
results = Parse.openSection("section_single_configuration_calculation")
sTD = Parse.openSection("section_thermodynamical_properties")
fref = Parse.openSection("section_calculation_to_folder_refs")
Parse.addValue("calculation_to_folder_kind", "folder_containing_calculations")
Parse.addValue("calculation_to_folder_external_url", refname)
Parse.closeSection("section_calculation_to_folder_refs", fref)
sTD = Parse.openSection("section_thermodynamical_properties")
frameSeq = Parse.openSection("section_frame_sequence")
Parse.addArrayValues("thermodynamical_property_temperature", T)
Parse.addArrayValues("thermodynamical_property_heat_capacity_C_v", cV)
Parse.addArrayValues("x_qhp_quasi_harmonic_free_energy", Free)
Parse.addArrayValues("x_qhp_quasi_harmonic_bulk_modulus", B)
Parse.addArrayValues("x_qhp_quasi_harmonic_volume", V)
Parse.addArrayValues("x_qhp_quasi_harmonic_thermal_expansion", alpha)
Parse.closeSection("section_frame_sequence", frameSeq)
Parse.closeSection("section_thermodynamical_properties", sTD)
Parse.closeSection("section_single_configuration_calculation", results)
Parse.closeSection("section_run", sRun)
......
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