Commit f9d4aaab authored by Hagen-Henrik Kowalski's avatar Hagen-Henrik Kowalski
Browse files

replaced springer material

parent ce95b5de
......@@ -23,9 +23,7 @@ def parse(name):
sRun = Parse.openSection("section_run")
system = Parse.openSection("section_system")
Parse.addValue("spacegroup_3D_number", spacegroup)
springermat = Parse.openSection("section_springer_material")
Parse.addValue("springer_formula", material)
Parse.closeSection("section_springer_material", springermat)
Parse.addValue("x_qhp_formula", material)
Parse.closeSection("section_system", system)
results = Parse.openSection("section_single_configuration_calculation")
sTD = Parse.openSection("section_thermodynamical_properties")
......@@ -59,8 +57,8 @@ if __name__ == '__main__':
with open("Quasi-harmonic_properties.txt") as qh:
for line in qh:
if "Quasi-harmonic" in line:
spacegroup = line.split()[-1]
material = line.split()[-3]
spacegroup = int(line.split()[-1])
material = str(line.split()[-3])
name = args.mainFileUri
T, V, alpha, B, Free, cV = np.loadtxt("Quasi-harmonic_properties.txt").T
cV = kBoltzmann * cV
......
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