diff --git a/parser/parser-openkim/parser_openkim.py b/parser/parser-openkim/parser_openkim.py index 4707a8c4bb2fd6bd07db62431f2e720eab59d29e..ca5a1ce3fc8f6729879933d9c3ab614d2408b117 100644 --- a/parser/parser-openkim/parser_openkim.py +++ b/parser/parser-openkim/parser_openkim.py @@ -197,29 +197,29 @@ class OpenkimContext(object): backend.addValue("sampling_method", sampling_method) with open_section(parser, backend, "section_frame_sequence"): if self.temperature: - backend.addArrayValues('frame_sequence_temperature_frames', np.array([ + backend.addArrayValues('xxx_to_rm_frame_sequence_temperature_frames', np.array([ i for i in self.singleConfCalcs])) if isinstance(self.temperature, list): if len(self.temperature)<2: - backend.addArrayValues('frame_sequence_temperature', np.array([ + backend.addArrayValues('xxx_instant_temperature', np.array([ self.temperature[0] for i in self.singleConfCalcs])) else: - backend.addArrayValues('frame_sequence_temperature', np.asarray(self.temperature)) + backend.addArrayValues('xxx_instant_temperature', np.asarray(self.temperature)) else: - backend.addArrayValues('frame_sequence_temperature', np.asarray([self.temperature])) + backend.addArrayValues('xxx_instant_temperature', np.asarray([self.temperature])) if self.cohesivepot: - backend.addArrayValues('frame_sequence_potential_energy_frames', np.array([ + backend.addArrayValues('xxx_to_rm_frame_sequence_potential_energy_frames', np.array([ i for i in self.singleConfCalcs])) if isinstance(self.cohesivepot, list): if len(self.cohesivepot)<2: - backend.addArrayValues('frame_sequence_potential_energy', np.array([ + backend.addArrayValues('xxx_potential_energy', np.array([ self.cohesivepot[0] for i in self.singleConfCalcs])) else: backend.addArrayValues( - 'frame_sequence_potential_energy', np.asarray(self.cohesivepot)) + 'xxx_potential_energy', np.asarray(self.cohesivepot)) else: backend.addArrayValues( - 'frame_sequence_potential_energy', np.asarray([self.cohesivepot])) + 'xxx_potential_energy', np.asarray([self.cohesivepot])) if self.cohesiveeng: backend.addArrayValues('x_openkim_frame_sequence_cohesive_energy_frames', np.array([ i for i in self.singleConfCalcs])) @@ -234,8 +234,8 @@ class OpenkimContext(object): backend.addArrayValues( 'x_openkim_frame_sequence_cohesive_energy', np.asarray([self.cohesiveeng])) backend.addArrayValues('frame_sequence_time', np.array([0. for i in self.singleConfCalcs])) - backend.addValue("frame_sequence_to_sampling_ref", parser.gidSections["section_sampling_method"]) - backend.addArrayValues("frame_sequence_local_frames_ref", np.asarray(self.singleConfCalcs)) + backend.addValue("frame_sequence_to_sampling_method_ref", parser.gidSections["section_sampling_method"]) + backend.addArrayValues("frame_sequence_to_frames_ref", np.asarray(self.singleConfCalcs)) def onEnd_calculation(self, parser, kimquery, step=0): backend = parser.backend @@ -255,12 +255,12 @@ class OpenkimContext(object): backend.addValue("energy_total", float(self.cohesivepot[int(step)])) backend.addValue("energy_potential", float(self.cohesivepot[int(step)])) if zeroTemp: - backend.addValue("energy_total_T0", float(self.cohesivepot[int(step)])) + backend.addValue("energy_total_t0", float(self.cohesivepot[int(step)])) else: backend.addValue("energy_total", float(self.cohesivepot)) backend.addValue("energy_potential", float(self.cohesivepot)) if zeroTemp: - backend.addValue("energy_total_T0", float(self.cohesivepot)) + backend.addValue("energy_total_t0", float(self.cohesivepot)) if 'cauchy-stress.si-value' in kimquery: cstress = kimquery['cauchy-stress.si-value'] f = np.zeros((3,3)) diff --git a/src/main/scala/eu/nomad_lab/parsers/OpenkimParser.scala b/src/main/scala/eu/nomad_lab/parsers/OpenkimParser.scala index 27698c686f583e2f7e3708077da4ae290a3b7887..ace6d7aff2a9e472e62c5379fbac7e0b90cf8bfb 100644 --- a/src/main/scala/eu/nomad_lab/parsers/OpenkimParser.scala +++ b/src/main/scala/eu/nomad_lab/parsers/OpenkimParser.scala @@ -30,7 +30,7 @@ object OpenkimParser extends SimpleExternalParserGenerator( "parser-openkim/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/openkim.nomadmetainfo.json" ) ++ DefaultPythonInterpreter.commonFiles(), dirMap = Map(