diff --git a/parser/parser-quasi-harmonic-properties/qhp.py b/parser/parser-quasi-harmonic-properties/qhp.py index 3f102a7e331148ef1debf295a75b31b4b1a6254a..29530bb41c8753f1b55fa70f8ab9149235e964ba 100644 --- a/parser/parser-quasi-harmonic-properties/qhp.py +++ b/parser/parser-quasi-harmonic-properties/qhp.py @@ -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