Commit bbb81fe1 authored by Hagen-Henrik Kowalski's avatar Hagen-Henrik Kowalski
Browse files

bugfixes

parent 99090f61
......@@ -33,14 +33,15 @@ def parse(name):
sTD = Parse.openSection("section_thermodynamical_properties")
frameSeq = Parse.openSection("section_frame_sequence")
Parse.addArrayValues("frame_sequence_local_frames_ref", np.array([results]))
sTD = Parse.openSection("section_thermodynamical_properties")
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_frame_sequence", frameSeq)
Parse.closeSection("section_single_configuration_calculation", results)
Parse.closeSection("section_run", sRun)
Parse.finishedParsingSession("ParseSuccess", None)
......
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