diff --git a/meta_info/nomad_meta_info/cp2k.general.nomadmetainfo.json b/meta_info/nomad_meta_info/cp2k.general.nomadmetainfo.json index 48e86b30345367eb02a464484f33e1ce3331b061..ec7551e1e5c2e012e96924a9c9ecc9807eff233b 100644 --- a/meta_info/nomad_meta_info/cp2k.general.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/cp2k.general.nomadmetainfo.json @@ -5,6 +5,8 @@ "relativePath": "common.nomadmetainfo.json" }, { "relativePath": "meta_types.nomadmetainfo.json" + }, { + "relativePath": "cp2k.md.nomadmetainfo.json" }], "metaInfos": [ { "description": "Forces acting on the atoms in this Quickstep calculation.", @@ -86,7 +88,7 @@ "repeats": false, "shape": [], "superNames": [ - "x_cp2k_energy_XC_scf_iteration" + "x_cp2k_section_scf_iteration" ], "units": "J" }, { @@ -133,99 +135,6 @@ "superNames": [ "x_cp2k_section_maximum_angular_momentum" ] - }, { - "description": "The coordinate components of an individual atom as a numpy array during an MD step.", - "dtypeStr": "f", - "name": "x_cp2k_md_coordinate_atom_float", - "shape": [ - 1, - 3 - ], - "superNames": [ - "x_cp2k_section_md_coordinates" - ] - }, { - "description": "The coordinate components of an individual atom as a string during an MD step.", - "dtypeStr": "C", - "name": "x_cp2k_md_coordinate_atom_string", - "repeats": true, - "shape": [], - "superNames": [ - "x_cp2k_section_md_coordinate_atom" - ] - }, { - "description": "The atomic coordinates during an MD step.", - "dtypeStr": "f", - "name": "x_cp2k_md_coordinates", - "shape": [ - "atom_number", - 3 - ], - "superNames": [ - "x_cp2k_section_md_step" - ] - }, { - "description": "The force components of an individual atom during an MD step.", - "dtypeStr": "f", - "name": "x_cp2k_md_force_atom_float", - "shape": [ - 1, - 3 - ], - "superNames": [ - "x_cp2k_section_md_forces" - ] - }, { - "description": "The force components of an individual atom during an MD step.", - "dtypeStr": "C", - "name": "x_cp2k_md_force_atom_string", - "repeats": true, - "shape": [], - "superNames": [ - "x_cp2k_section_md_force_atom" - ] - }, { - "description": "The atomic forces during an MD step.", - "dtypeStr": "f", - "name": "x_cp2k_md_forces", - "shape": [ - "atom_number", - 3 - ], - "superNames": [ - "x_cp2k_section_md_step" - ] - }, { - "description": "The number of a molecular dynamics step.", - "dtypeStr": "i", - "name": "x_cp2k_md_step_number", - "superNames": [ - "x_cp2k_section_md_step" - ] - }, { - "description": "The simulation time of a molecular dynamics step.", - "dtypeStr": "f", - "name": "x_cp2k_md_step_time", - "superNames": [ - "x_cp2k_section_md_step" - ], - "units": "s" - }, { - "description": "The average temperature during MD step.", - "dtypeStr": "f", - "name": "x_cp2k_md_temperature_average", - "superNames": [ - "x_cp2k_section_md_step" - ], - "unit": "K" - }, { - "description": "The instantaneous temperature during MD step.", - "dtypeStr": "f", - "name": "x_cp2k_md_temperature_instantaneous", - "superNames": [ - "x_cp2k_section_md_step" - ], - "unit": "K" }, { "description": "The name of the MM potential file.", "dtypeStr": "C", @@ -461,49 +370,6 @@ "superNames": [ "section_run" ] - }, { - "description": "Section for atomic forces during an MD step.", - "kindStr": "type_section", - "name": "x_cp2k_section_md_coordinate_atom", - "superNames": [ - "x_cp2k_section_md_coordinates" - ] - }, { - "description": "Section for atomic coordinates during an MD step.", - "kindStr": "type_section", - "name": "x_cp2k_section_md_coordinates", - "superNames": [ - "x_cp2k_section_md_step" - ] - }, { - "description": "Section for atomic forces during an MD step.", - "kindStr": "type_section", - "name": "x_cp2k_section_md_force_atom", - "superNames": [ - "x_cp2k_section_md_forces" - ] - }, { - "description": "Section for atomic forces during an MD step.", - "kindStr": "type_section", - "name": "x_cp2k_section_md_forces", - "superNames": [ - "x_cp2k_section_md_step" - ] - }, { - "description": "Section grouping together the quantities calculated during an MD step.", - "kindStr": "type_section", - "name": "x_cp2k_section_md_step", - "repeats": true, - "superNames": [ - "x_cp2k_section_md" - ] - }, { - "description": "Section grouping together the quantities calculated during an MD.", - "kindStr": "type_section", - "name": "x_cp2k_section_md", - "superNames": [ - "section_run" - ] }, { "description": "Contains information about the software version used for this run.", "kindStr": "type_section", @@ -517,7 +383,8 @@ "name": "x_cp2k_section_quickstep_calculation", "superNames": [ "section_single_configuration_calculation", - "x_cp2k_section_geometry_optimization_energy_reevaluation" + "x_cp2k_section_geometry_optimization_energy_reevaluation", + "x_cp2k_section_md_step" ] }, { "description": "Section for a CP2K QuickStep SCF iteration.", diff --git a/meta_info/nomad_meta_info/public.nomadmetainfo.json b/meta_info/nomad_meta_info/public.nomadmetainfo.json index 1aecf2480624a0a07a985e8b319804cb9b38a11d..07e52f5563da84f413165f98e4d7dcbb5dce94d3 100644 --- a/meta_info/nomad_meta_info/public.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/public.nomadmetainfo.json @@ -1258,7 +1258,7 @@ "dtypeStr": "f", "name": "frame_sequence_time", "shape": [ - 2 + "number_of_frames_in_sequence" ], "superNames": [ "section_frame_sequence"