bugfix

parser/parser-quasi-harmonic-properties/qhp.py

@@ -26,17 +26,19 @@ def parse(name):
     Parse.addValue("x_qhp_formula", material)
     Parse.closeSection("section_system", system)
     results = Parse.openSection("section_single_configuration_calculation")
-    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", refname)
     Parse.closeSection("section_calculation_to_folder_refs", fref)
+    sTD = Parse.openSection("section_thermodynamical_properties")
+    frameSeq = Parse.openSection("section_frame_sequence")
     Parse.addArrayValues("thermodynamical_property_temperature", T)
     Parse.addArrayValues("thermodynamical_property_heat_capacity_C_v", cV)
     Parse.addArrayValues("x_qhp_quasi_harmonic_free_energy", Free)
     Parse.addArrayValues("x_qhp_quasi_harmonic_bulk_modulus", B)
     Parse.addArrayValues("x_qhp_quasi_harmonic_volume", V)
     Parse.addArrayValues("x_qhp_quasi_harmonic_thermal_expansion", alpha)
+    Parse.closeSection("section_frame_sequence", frameSeq)
     Parse.closeSection("section_thermodynamical_properties", sTD)
     Parse.closeSection("section_single_configuration_calculation", results)
     Parse.closeSection("section_run", sRun)