diff --git a/parser/parser-dl_poly/dlPolyParser.py b/parser/parser-dl_poly/dlPolyParser.py index 4c54d690bd45d9bd29c4dd7fc4b76b43e114bbfd..8caf6c522740f92dbae92d7045b84830ccf38cc0 100644 --- a/parser/parser-dl_poly/dlPolyParser.py +++ b/parser/parser-dl_poly/dlPolyParser.py @@ -279,18 +279,19 @@ def parse(output_file_name): push_value(jbe, frame.energy_total, 'energy_total', conv=UNITCONV_DLPOLY_TO_SI['energy']) # Forces if frame.has_forces: - push_array_values(jbe, frame.force_matrix, 'atom_forces', conv=UNITCONV_DLPOLY_TO_SI['mass']*UNITCONV_DLPOLY_TO_SI['length']/UNITCONV_DLPOLY_TO_SI['time']**2) + with open_section(jbe, 'section_atom_forces') as fid: + push_array_values(jbe, frame.force_matrix, 'atom_forces', conv=UNITCONV_DLPOLY_TO_SI['mass']*UNITCONV_DLPOLY_TO_SI['length']/UNITCONV_DLPOLY_TO_SI['time']**2) # Method reference - push_value(jbe, sec_method_ref, 'single_configuration_to_calculation_method_ref') + push_value(jbe, sec_method_ref, 'single_configuration_calculation_to_method_ref') pass # FRAME-SEQUENCE SECTION with open_section(jbe, 'section_frame_sequence'): push_value(jbe, len(all_frames), 'number_of_frames_in_sequence') # Reference configurations and sampling method - push_value(jbe, sec_sampling_method_ref, 'frame_sequence_to_sampling_ref') + push_value(jbe, sec_sampling_method_ref, 'frame_sequence_to_sampling_method_ref') refs_config = np.array(refs_single_configuration) - push_array_values(jbe, refs_config, 'frame_sequence_local_frames_ref') + push_array_values(jbe, refs_config, 'frame_sequence_to_frames_ref') time_values = np.array([ frame['time_value'].As(float)*UNITCONV_DLPOLY_TO_SI['time'] for frame in trj.frames ]) push_array_values(jbe, time_values, 'frame_sequence_time') pass diff --git a/src/main/scala/eu/nomad_lab/parsers/DlPolyParser.scala b/src/main/scala/eu/nomad_lab/parsers/DlPolyParser.scala index a052383d3b0dcbbd7ad383fe776db48d03f6fd35..4eaad9a0ce3bc8875143dce70ccfda3d6a419bfc 100644 --- a/src/main/scala/eu/nomad_lab/parsers/DlPolyParser.scala +++ b/src/main/scala/eu/nomad_lab/parsers/DlPolyParser.scala @@ -38,7 +38,7 @@ object DlPolyParser extends SimpleExternalParserGenerator( ), mainFileTypes = Seq("text/.*"), mainFileRe = """ DL_POLY """.r, - cmd = Seq(DefaultPythonInterpreter.pythonExe(), "${envDir}/parsers/dl_poly/parser/parser-dl_poly/dlPolyParser.py", + cmd = Seq(DefaultPythonInterpreter.pythonExe(), "${envDir}/parsers/dl-poly/parser/parser-dl_poly/dlPolyParser.py", "${mainFilePath}"), resList = Seq( "parser-dl_poly/dlPolyParser.py", @@ -47,11 +47,11 @@ object DlPolyParser extends SimpleExternalParserGenerator( "parser-dl_poly/setup_paths.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/dl_poly.nomadmetainfo.json" ) ++ DefaultPythonInterpreter.commonFiles(), dirMap = Map( - "parser-dl_poly" -> "parsers/dl_poly/parser/parser-dl_poly", + "parser-dl_poly" -> "parsers/dl-poly/parser/parser-dl_poly", "nomad_meta_info" -> "nomad-meta-info/meta_info/nomad_meta_info" ) ++ DefaultPythonInterpreter.commonDirMapping() )