diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/mdparser.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/mdparser.py index fa9a5e01562cd36a87954273b07d16fd97181d48..106a3221877818de6079c0d0fc6d4afb0969de10 100644 --- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/mdparser.py +++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/mdparser.py @@ -393,7 +393,7 @@ class CP2KMDParser(MainHierarchicalParser): # print(md_step["x_cp2k_md_step_number"]) quickstep = self.md_quicksteps[i_md_step] if quickstep is not None: - if quickstep.get_latest_value("x_cp2k_atom_forces"): + if quickstep.get_latest_value("x_cp2k_atom_forces") is not None: # uglyness fId = quickstep.caching_backend.openSection("section_atom_forces") quickstep.add_latest_value("x_cp2k_atom_forces", "atom_forces") diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/singlepointparser.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/singlepointparser.py index 04b7c8f740b7628b8941b55f922a40eeb5ac66fb..b9fede43534a596c1ef89d5157fa18e946393943 100644 --- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/singlepointparser.py +++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/singlepointparser.py @@ -93,10 +93,10 @@ class CP2KSinglePointParser(MainHierarchicalParser): section.add_latest_value("x_cp2k_electronic_kinetic_energy", "electronic_kinetic_energy") section.add_latest_value("x_cp2k_quickstep_converged", "single_configuration_calculation_converged") # some uglyness as we need to open a subsection... - if section.get_latest_value("x_cp2k_atom_forces"): - fId = section.caching_backend.openSection("section_atom_forces") + if section.get_latest_value("x_cp2k_atom_forces") is not None: + fId = backend.openSection("section_atom_forces") section.add_latest_array_values("x_cp2k_atom_forces", "atom_forces") - section.caching_backend.closeSection("section_atom_forces", fId) + backend.closeSection("section_atom_forces", fId) def onClose_x_cp2k_section_stress_tensor(self, backend, gIndex, section): """""" diff --git a/src/main/scala/eu/nomad_lab/parsers/Cp2kParser.scala b/src/main/scala/eu/nomad_lab/parsers/Cp2kParser.scala index aeb6e120b93dc4e112d6b41cef04f00a9227fc8e..a4c00a4f43c79d0bcaa748e0461514b4ded9ca72 100644 --- a/src/main/scala/eu/nomad_lab/parsers/Cp2kParser.scala +++ b/src/main/scala/eu/nomad_lab/parsers/Cp2kParser.scala @@ -68,9 +68,9 @@ object Cp2kParser extends SimpleExternalParserGenerator( "parser-cp2k/cp2kparser/scalainterface.py", "nomad_meta_info/public.nomadmetainfo.json", "nomad_meta_info/common.nomadmetainfo.json", - "nomad_meta_info/meta_types.nomadmetainfo.json", + "nomad_meta_info/meta.nomadmetainfo.json", "nomad_meta_info/cp2k.nomadmetainfo.json", - "nomad_meta_info/cp2k.general.nomadmetainfo.json" + "nomad_meta_info/cp2k_general.nomadmetainfo.json" ) ++ DefaultPythonInterpreter.commonFiles(), dirMap = Map( "parser-cp2k" -> "parsers/cp2k/parser/parser-cp2k",