replaced springer material

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