Commit 12a0fc4f authored by Mohamed, Fawzi Roberto (fawzi)'s avatar Mohamed, Fawzi Roberto (fawzi)
Browse files

meta 2.0 fixes

parent 04b46920
...@@ -393,7 +393,7 @@ class CP2KMDParser(MainHierarchicalParser): ...@@ -393,7 +393,7 @@ class CP2KMDParser(MainHierarchicalParser):
# print(md_step["x_cp2k_md_step_number"]) # print(md_step["x_cp2k_md_step_number"])
quickstep = self.md_quicksteps[i_md_step] quickstep = self.md_quicksteps[i_md_step]
if quickstep is not None: 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 # uglyness
fId = quickstep.caching_backend.openSection("section_atom_forces") fId = quickstep.caching_backend.openSection("section_atom_forces")
quickstep.add_latest_value("x_cp2k_atom_forces", "atom_forces") quickstep.add_latest_value("x_cp2k_atom_forces", "atom_forces")
......
...@@ -93,10 +93,10 @@ class CP2KSinglePointParser(MainHierarchicalParser): ...@@ -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_electronic_kinetic_energy", "electronic_kinetic_energy")
section.add_latest_value("x_cp2k_quickstep_converged", "single_configuration_calculation_converged") section.add_latest_value("x_cp2k_quickstep_converged", "single_configuration_calculation_converged")
# some uglyness as we need to open a subsection... # some uglyness as we need to open a subsection...
if section.get_latest_value("x_cp2k_atom_forces"): if section.get_latest_value("x_cp2k_atom_forces") is not None:
fId = section.caching_backend.openSection("section_atom_forces") fId = backend.openSection("section_atom_forces")
section.add_latest_array_values("x_cp2k_atom_forces", "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): def onClose_x_cp2k_section_stress_tensor(self, backend, gIndex, section):
"""""" """"""
......
...@@ -68,9 +68,9 @@ object Cp2kParser extends SimpleExternalParserGenerator( ...@@ -68,9 +68,9 @@ object Cp2kParser extends SimpleExternalParserGenerator(
"parser-cp2k/cp2kparser/scalainterface.py", "parser-cp2k/cp2kparser/scalainterface.py",
"nomad_meta_info/public.nomadmetainfo.json", "nomad_meta_info/public.nomadmetainfo.json",
"nomad_meta_info/common.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.nomadmetainfo.json",
"nomad_meta_info/cp2k.general.nomadmetainfo.json" "nomad_meta_info/cp2k_general.nomadmetainfo.json"
) ++ DefaultPythonInterpreter.commonFiles(), ) ++ DefaultPythonInterpreter.commonFiles(),
dirMap = Map( dirMap = Map(
"parser-cp2k" -> "parsers/cp2k/parser/parser-cp2k", "parser-cp2k" -> "parsers/cp2k/parser/parser-cp2k",
......
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