Commit efe8c3d9 authored by Hagen-Henrik Kowalski's avatar Hagen-Henrik Kowalski
Browse files

added refname

parent f9d4aaab
......@@ -29,7 +29,7 @@ def parse(name):
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", name)
Parse.addValue("calculation_to_folder_external_url", refname)
Parse.closeSection("section_calculation_to_folder_refs", fref)
Parse.addArrayValues("thermodynamical_property_temperature", T)
Parse.addArrayValues("thermodynamical_property_heat_capacity_C_v", cV)
......@@ -60,6 +60,7 @@ if __name__ == '__main__':
spacegroup = int(line.split()[-1])
material = str(line.split()[-3])
name = args.mainFileUri
refname = name.split("Quasi-harmonic_properties.txt")[0]
T, V, alpha, B, Free, cV = np.loadtxt("Quasi-harmonic_properties.txt").T
cV = kBoltzmann * cV
cubAtocubm = convert_unit_function('angstrom**3', 'meter**3')
......
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