Commit d6f292e2 authored by Hagen-Henrik Kowalski's avatar Hagen-Henrik Kowalski
Browse files

minor bugfix

parent 7661ee6a
......@@ -53,13 +53,13 @@ if __name__ == '__main__':
if args.mainFilePath:
mainDir = os.path.dirname(os.path.dirname(os.path.abspath(args.mainFilePath)))
with open("Quasiharmonic_properties.txt") as qh:
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]
name = args.mainFileUri
T, V, alpha, B, Free, cV = np.loadtxt("Quasiharmonic_properties.txt")
T, V, alpha, B, Free, cV = np.loadtxt("Quasi-harmonic_properties.txt").T
cV = kBoltzmann / JmolToEv * cV
cubAtocubm = convert_unit_function('a**3', 'm**3')
eVpercubAtoJoulespercubm = convert_unit_function('eV*a**-3', 'joules*m**-3')
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