Commit 416174c6 authored by Lauri Himanen's avatar Lauri Himanen
Browse files

Fixed shape typo in frame_sequence_time, added metainfos for MD in CP2K.

parent 1e872315
......@@ -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.",
......
......@@ -1258,7 +1258,7 @@
"dtypeStr": "f",
"name": "frame_sequence_time",
"shape": [
2
"number_of_frames_in_sequence"
],
"superNames": [
"section_frame_sequence"
......
Supports Markdown
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment