dl_poly.nomadmetainfo.json 3.32 KB
Newer Older
1
{
2 3 4 5
  "type":"nomad_meta_info_1_0",
  "name":"dl_poly",
  "description":"meta info used by the EP parser, all names are expected to start with x_dl_poly_",
  "dependencies":[{
6
    "relativePath":"common.nomadmetainfo.json"
7
  },{
8
    "relativePath":"public.nomadmetainfo.json"
9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100
  }],
  "metaInfos":[{
    "name":"x_dl_poly_barostat_target_pressure",
    "description":"MD barostat target pressure.",
    "superNames":["section_sampling_method","settings_barostat"],
    "units":"Pa",
    "dtypeStr":"f"
  },{
    "name":"x_dl_poly_barostat_tau",
    "description":"MD barostat relaxation time.",
    "superNames":["section_sampling_method","settings_barostat"],
    "units":"s",
    "dtypeStr":"f"
  },{
    "name":"x_dl_poly_integrator_dt",
    "description":"MD integration time step.",
    "superNames":["section_sampling_method","settings_integrator"],
    "units":"s",
    "dtypeStr":"f"
  },{
    "name":"x_dl_poly_integrator_type",
    "description":"MD integrator type, valid values are defined in the integrator_type wiki page.",
    "superNames":["section_sampling_method","settings_integrator"],
    "dtypeStr":"C"
  },{
    "name":"x_dl_poly_md_molecular_types",
    "description":"Number of molecular types in topology",
    "superNames":["x_dl_poly_section_md_topology"],
    "dtypeStr":"i"
  },{
    "name":"x_dl_poly_md_molecule_type_id",
    "description":"Molecule type id",
    "superNames":["x_dl_poly_section_md_molecule_type"],
    "dtypeStr":"i"
  },{
    "name":"x_dl_poly_md_molecule_type_name",
    "description":"Molecule type name",
    "superNames":["x_dl_poly_section_md_molecule_type"],
    "dtypeStr":"C"
  },{
    "name":"x_dl_poly_number_of_steps_requested",
    "description":"Number of requested MD integration time steps.",
    "superNames":["section_sampling_method","settings_integrator"],
    "dtypeStr":"f"
  },{
    "name":"x_dl_poly_program_version_date",
    "description":"Program version date",
    "superNames":["section_run"],
    "dtypeStr":"C"
  },{
    "name":"x_dl_poly_section_md_molecule_type",
    "kindStr":"type_section",
    "description":"Section to store molecule type information",
    "superNames":["x_dl_poly_section_md_topology"]
  },{
    "name":"x_dl_poly_section_md_topology",
    "kindStr":"type_section",
    "description":"Section modelling the MD topology",
    "superNames":["section_system"]
  },{
    "name":"x_dl_poly_step_number",
    "description":"MD total step number",
    "superNames":["section_method"],
    "dtypeStr":"i"
  },{
    "name":"x_dl_poly_step_number_equilibration",
    "description":"MD equilibration step number",
    "superNames":["section_method"],
    "dtypeStr":"i"
  },{
    "name":"x_dl_poly_system_description",
    "description":"Simulation run title",
    "superNames":["section_run"],
    "dtypeStr":"C"
  },{
    "name":"x_dl_poly_thermostat_target_temperature",
    "description":"MD thermostat target temperature.",
    "superNames":["section_sampling_method","settings_thermostat"],
    "units":"K",
    "dtypeStr":"f"
  },{
    "name":"x_dl_poly_thermostat_tau",
    "description":"MD thermostat relaxation time.",
    "superNames":["section_sampling_method","settings_thermostat"],
    "units":"s",
    "dtypeStr":"f"
  },{
    "name":"x_dl_poly_thermostat_temperature",
    "description":"Thermostat coupling temperature",
    "superNames":["section_method"],
    "dtypeStr":"f"
  }]
101
}