using metaInfoTool cascade...

72d62a64 · Mohamed, Fawzi Roberto (fawzi) · f459e98b · 72d62a64 · 72d62a64 · 72d62a64
Commit 72d62a64 authored Jul 26, 2018 by Mohamed, Fawzi Roberto (fawzi)
62 changed files
--- a/meta_info/nomad_meta_info/abinit.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/abinit.nomadmetainfo.json
--- a/meta_info/nomad_meta_info/abinit_autogenerated.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/abinit_autogenerated.nomadmetainfo.json
--- a/meta_info/nomad_meta_info/all.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/all.nomadmetainfo.json
 {
-  "type": "nomad_meta_info_1_0",
+  "type":"nomad_meta_info_1_0",
-  "description": "file collecting all the meta info files (i.e. with all code specific parts)",
+  "name":"all",
-  "dependencies": [ {
+  "description":"file collecting all the meta info files (i.e. with all code specific parts)",
-      "relativePath": "common.nomadmetainfo.json"
+  "dependencies":[{
-    }, {
+    "relativePath":"nwchem.meta_dictionary.json"
-      "relativePath": "fhi_aims.nomadmetainfo.json"
+  },{
-    }, {
+    "relativePath":"exciting.meta_dictionary.json"
-      "relativePath": "onetep.nomadmetainfo.json"
+  },{
-    }, {
+    "relativePath":"qbox.meta_dictionary.json"
-      "relativePath": "turbomole.nomadmetainfo.json"
+  },{
-    }, {
+    "relativePath":"smeagol.meta_dictionary.json"
-      "relativePath": "gaussian.nomadmetainfo.json"
+  },{
-    }, {
+    "relativePath":"namd.meta_dictionary.json"
-      "relativePath": "crystal.nomadmetainfo.json"
+  },{
-    }, {
+    "relativePath":"abinit_autogenerated.meta_dictionary.json"
-      "relativePath": "exciting.nomadmetainfo.json"
+  },{
-    }, {
+    "relativePath":"gromacs.meta_dictionary.json"
-      "relativePath": "elastic.nomadmetainfo.json"
+  },{
-    }, {
+    "relativePath":"mopac.meta_dictionary.json"
-      "relativePath": "lammps.nomadmetainfo.json"
+  },{
-    }, {
+    "relativePath":"abinit.meta_dictionary.json"
-      "relativePath": "amber.nomadmetainfo.json"
+  },{
-    }, {
+    "relativePath":"stats.meta_dictionary.json"
-      "relativePath": "gromacs.nomadmetainfo.json"
+  },{
-    }, {
+    "relativePath":"repository.meta_dictionary.json"
-      "relativePath": "gromos.nomadmetainfo.json"
+  },{
-    }, {
+    "relativePath":"vasp.meta_dictionary.json"
-      "relativePath": "namd.nomadmetainfo.json"
+  },{
-    }, {
+    "relativePath":"gromos.meta_dictionary.json"
-      "relativePath": "charmm.nomadmetainfo.json"
+  },{
-    }, {
+    "relativePath":"phonopy.meta_dictionary.json"
-      "relativePath": "tinker.nomadmetainfo.json"
+  },{
-    }, {
+    "relativePath":"siesta_autogenerated.meta_dictionary.json"
-      "relativePath": "castep.nomadmetainfo.json"
+  },{
-    }, {
+    "relativePath":"cpmd.meta_dictionary.json"
-      "relativePath": "cp2k.nomadmetainfo.json"
+  },{
-    }, {
+    "relativePath":"common.meta_dictionary.json"
-      "relativePath": "cpmd.nomadmetainfo.json"
+  },{
-    }, {
+    "relativePath":"dftb_plus.meta_dictionary.json"
-      "relativePath": "nwchem.nomadmetainfo.json"
+  },{
-    }, {
+    "relativePath":"dl_poly.meta_dictionary.json"
-      "relativePath": "dl_poly.nomadmetainfo.json"
+  },{
-    }, {
+    "relativePath":"octopus_autogenerated.meta_dictionary.json"
-      "relativePath": "lib_atoms.nomadmetainfo.json"
+  },{
-    }, {
+    "relativePath":"castep.meta_dictionary.json"
-      "relativePath": "qbox.nomadmetainfo.json"
+  },{
-    }, {
+    "relativePath":"gulp.meta_dictionary.json"
-      "relativePath": "dmol3.nomadmetainfo.json"
+  },{
-    }, {
+    "relativePath":"fplo_temporaries.meta_dictionary.json"
-      "relativePath": "vasp.nomadmetainfo.json"
+  },{
-    }, {
+    "relativePath":"octopus.meta_dictionary.json"
-      "relativePath": "gpaw.nomadmetainfo.json"
+  },{
-    }, {
+    "relativePath":"charmm.meta_dictionary.json"
-      "relativePath": "octopus.nomadmetainfo.json"
+  },{
-    }, {
+    "relativePath":"lib_atoms.meta_dictionary.json"
-      "relativePath": "siesta.nomadmetainfo.json"
+  },{
-    }, {
+    "relativePath":"public.meta_dictionary.json"
-      "relativePath": "smeagol.nomadmetainfo.json"
+  },{
-    }, {
+    "relativePath":"cpmd_general.meta_dictionary.json"
-      "relativePath": "gulp.nomadmetainfo.json"
+  },{
-    }, {
+    "relativePath":"fplo.meta_dictionary.json"
-      "relativePath": "quantum_espresso.nomadmetainfo.json"
+  },{
-    }, {
+    "relativePath":"orca.meta_dictionary.json"
-      "relativePath": "wien2k.nomadmetainfo.json"
+  },{
-    }, {
+    "relativePath":"atk.meta_dictionary.json"
-      "relativePath": "elk.nomadmetainfo.json"
+  },{
-    }, {
+    "relativePath":"quantum_espresso.meta_dictionary.json"
-      "relativePath": "abinit.nomadmetainfo.json"
+  },{
-    }, {
+    "relativePath":"elastic.meta_dictionary.json"
-      "relativePath": "dftb_plus.nomadmetainfo.json"
+  },{
-    }, {
+    "relativePath":"fplo_input_autogenerated.meta_dictionary.json"
-      "relativePath": "asap.nomadmetainfo.json"
+  },{
-    }, {
+    "relativePath":"lammps.meta_dictionary.json"
-      "relativePath": "atk.nomadmetainfo.json"
+  },{
-    }, {
+    "relativePath":"cp2k_general.meta_dictionary.json"
-      "relativePath": "gamess.nomadmetainfo.json"
+  },{
-    }, {
+    "relativePath":"onetep.meta_dictionary.json"
-      "relativePath": "orca.nomadmetainfo.json"
+  },{
-    }, {
+    "relativePath":"wien2k.meta_dictionary.json"
-      "relativePath": "fplo.nomadmetainfo.json"
+  },{
-    }, {
+    "relativePath":"asap.meta_dictionary.json"
-      "relativePath": "mopac.nomadmetainfo.json"
+  },{
-    }, {
+    "relativePath":"gpaw.meta_dictionary.json"
-      "relativePath": "phonopy.nomadmetainfo.json"
+  },{
-    }, {
+    "relativePath":"amber.meta_dictionary.json"
-      "relativePath": "atomic_data.nomadmetainfo.json"
+  },{
-    }, {
+    "relativePath":"tinker.meta_dictionary.json"
-      "relativePath": "stats.nomadmetainfo.json"
+  },{
-    }, {
+    "relativePath":"dmol3.meta_dictionary.json"
-      "relativePath": "repository.nomadmetainfo.json"
+  },{
+    "relativePath":"elk.meta_dictionary.json"
+  },{
+    "relativePath":"crystal.meta_dictionary.json"
+  },{
+    "relativePath":"siesta.meta_dictionary.json"
+  },{
+    "relativePath":"cp2k.meta_dictionary.json"
+  },{
+    "relativePath":"atomic_data.meta_dictionary.json"
+  },{
+    "relativePath":"gamess.meta_dictionary.json"
+  },{
+    "relativePath":"turbomole.meta_dictionary.json"
+  },{
+    "relativePath":"gaussian.meta_dictionary.json"
+  },{
+    "relativePath":"fhi_aims.meta_dictionary.json"
  }],
-  "metaInfos": [ ]
+  "metaInfos":[]
 }
--- a/meta_info/nomad_meta_info/amber.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/amber.nomadmetainfo.json
--- a/meta_info/nomad_meta_info/archive.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/archive.nomadmetainfo.json
 {
-  "type": "nomad_meta_info_1_0",
+  "type":"nomad_meta_info_1_0",
-  "description": "Meta Info that is used in the Nomad Archive",
+  "name":"archive",
-  "dependencies": [ {
+  "description":"Meta Info that is used in the Nomad Archive",
-      "relativePath": "all.nomadmetainfo.json"
+  "dependencies":[{
+    "relativePath":"qbox.meta_dictionary.json"
+  },{
+    "relativePath":"gaussian.meta_dictionary.json"
+  },{
+    "relativePath":"cpmd.meta_dictionary.json"
+  },{
+    "relativePath":"octopus.meta_dictionary.json"
+  },{
+    "relativePath":"orca.meta_dictionary.json"
+  },{
+    "relativePath":"mopac.meta_dictionary.json"
+  },{
+    "relativePath":"quantum_espresso.meta_dictionary.json"
+  },{
+    "relativePath":"vasp.meta_dictionary.json"
+  },{
+    "relativePath":"fplo.meta_dictionary.json"
+  },{
+    "relativePath":"all.meta_dictionary.json"
+  },{
+    "relativePath":"stats.meta_dictionary.json"
+  },{
+    "relativePath":"common.meta_dictionary.json"
+  },{
+    "relativePath":"gromacs.meta_dictionary.json"
+  },{
+    "relativePath":"lib_atoms.meta_dictionary.json"
+  },{
+    "relativePath":"cp2k.meta_dictionary.json"
+  },{
+    "relativePath":"asap.meta_dictionary.json"
+  },{
+    "relativePath":"atomic_data.meta_dictionary.json"
+  },{
+    "relativePath":"cp2k_general.meta_dictionary.json"
+  },{
+    "relativePath":"phonopy.meta_dictionary.json"
+  },{
+    "relativePath":"dftb_plus.meta_dictionary.json"
+  },{
+    "relativePath":"castep.meta_dictionary.json"
+  },{
+    "relativePath":"dl_poly.meta_dictionary.json"
+  },{
+    "relativePath":"siesta.meta_dictionary.json"
+  },{
+    "relativePath":"abinit.meta_dictionary.json"
+  },{
+    "relativePath":"repository.meta_dictionary.json"
+  },{
+    "relativePath":"turbomole.meta_dictionary.json"
+  },{
+    "relativePath":"lammps.meta_dictionary.json"
+  },{
+    "relativePath":"crystal.meta_dictionary.json"
+  },{
+    "relativePath":"gromos.meta_dictionary.json"
+  },{
+    "relativePath":"octopus_autogenerated.meta_dictionary.json"
+  },{
+    "relativePath":"nwchem.meta_dictionary.json"
+  },{
+    "relativePath":"elk.meta_dictionary.json"
+  },{
+    "relativePath":"tinker.meta_dictionary.json"
+  },{
+    "relativePath":"fplo_input_autogenerated.meta_dictionary.json"
+  },{
+    "relativePath":"gpaw.meta_dictionary.json"
+  },{
+    "relativePath":"gamess.meta_dictionary.json"
+  },{
+    "relativePath":"fhi_aims.meta_dictionary.json"
+  },{
+    "relativePath":"namd.meta_dictionary.json"
+  },{
+    "relativePath":"amber.meta_dictionary.json"
+  },{
+    "relativePath":"elastic.meta_dictionary.json"
+  },{
+    "relativePath":"cpmd_general.meta_dictionary.json"
+  },{
+    "relativePath":"exciting.meta_dictionary.json"
+  },{
+    "relativePath":"dmol3.meta_dictionary.json"
+  },{
+    "relativePath":"fplo_temporaries.meta_dictionary.json"
+  },{
+    "relativePath":"wien2k.meta_dictionary.json"
+  },{
+    "relativePath":"abinit_autogenerated.meta_dictionary.json"
+  },{
+    "relativePath":"public.meta_dictionary.json"
+  },{
+    "relativePath":"atk.meta_dictionary.json"
+  },{
+    "relativePath":"charmm.meta_dictionary.json"
+  },{
+    "relativePath":"siesta_autogenerated.meta_dictionary.json"
+  },{
+    "relativePath":"onetep.meta_dictionary.json"
+  },{
+    "relativePath":"gulp.meta_dictionary.json"
+  },{
+    "relativePath":"smeagol.meta_dictionary.json"
  }],
-  "metaInfos": [ {
+  "metaInfos":[{
-      "description": "number of single_configuration_calculations performed in the calculation",
+    "name":"number_of_single_configurations",
-      "dtypeStr": "i32",
+    "description":"number of single_configuration_calculations performed in the calculation",
-      "name": "number_of_single_configurations",
+    "superNames":["section_query_auxiliary_data"],
-      "superNames": [
+    "dtypeStr":"i32"
-        "section_query_auxiliary_data"
+  },{
-      ]
+    "name":"section_query_auxiliary_data",
-    }, {
+    "kindStr":"type_section",
-      "description": "Additional information that is used to support ElasticSearch queries",
+    "description":"Additional information that is used to support ElasticSearch queries",
-      "kindStr": "type_section",
+    "superNames":[]
-      "name": "section_query_auxiliary_data",
-      "superNames": []
  }]
 }
--- a/meta_info/nomad_meta_info/asap.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/asap.nomadmetainfo.json
 {
-  "type": "nomad_meta_info_1_0",
+  "type":"nomad_meta_info_1_0",
-  "description": "metainfo for the asap_parser",
+  "name":"asap",
-  "dependencies": [ {
+  "description":"metainfo for the asap_parser",
-      "relativePath": "common.nomadmetainfo.json"
+  "dependencies":[{
+    "relativePath":"common.meta_dictionary.json"
+  },{
+    "relativePath":"public.meta_dictionary.json"
  }],
-  "metaInfos": [ {
+  "metaInfos":[{
-      "description": "Friction coeffient used in Langevin dynamics",
+    "name":"x_asap_langevin_friction",
-      "dtypeStr": "f",
+    "description":"Friction coeffient used in Langevin dynamics",
-      "name": "x_asap_langevin_friction",
+    "superNames":["section_sampling_method"],
-      "shape": [],
+    "dtypeStr":"f"
-      "superNames": [
+  },{
-        "section_sampling_method"
+    "name":"x_asap_maxstep",
-      ]
+    "description":"Maxstep in Angstrom for geometry optimization",
-    }, {
+    "superNames":["section_sampling_method"],
-      "description": "Maxstep in Angstrom for geometry optimization",
+    "dtypeStr":"f"
-      "dtypeStr": "f",
+  },{
-      "name": "x_asap_maxstep",
+    "name":"x_asap_temperature",
-      "shape": [],
+    "description":"Temperature used in molecular-dynamics",
-      "superNames": [
+    "superNames":["section_sampling_method"],
-        "section_sampling_method"
+    "dtypeStr":"f"
-      ]
+  },{
-    }, {
+    "name":"x_asap_timestep",
-      "description": "Temperature used in molecular-dynamics",
+    "description":"Timestep in molecular dynamics",
-      "dtypeStr": "f",
+    "superNames":["section_sampling_method"],
-      "name": "x_asap_temperature",
+    "dtypeStr":"f"
-      "shape": [],
-      "superNames": [
-        "section_sampling_method"
-      ]
-    }, {
-      "description": "Timestep in molecular dynamics",
-      "dtypeStr": "f",
-      "name": "x_asap_timestep",
-      "shape": [],
-      "superNames": [
-        "section_sampling_method"
-      ]
  }]
 }
--- a/meta_info/nomad_meta_info/atk.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/atk.nomadmetainfo.json
 {
-  "type": "nomad_meta_info_1_0",
+  "type":"nomad_meta_info_1_0",
-  "description": "metainfo for the atk_parser",
+  "name":"atk",
-  "dependencies": [ {
+  "description":"metainfo for the atk_parser",
-      "relativePath": "common.nomadmetainfo.json"
+  "dependencies":[{
+    "relativePath":"common.meta_dictionary.json"
+  },{
+    "relativePath":"public.meta_dictionary.json"
  }],
-  "metaInfos": [ {
+  "metaInfos":[{
-      "description": "Density convergence criteria to break the SCF cycle",
+    "name":"x_atk_density_convergence_criterion",
-      "dtypeStr": "f",
+    "description":"Density convergence criteria to break the SCF cycle",
-      "name": "x_atk_density_convergence_criterion",
+    "superNames":["section_method"],
-      "shape": [],
+    "dtypeStr":"f"
-      "superNames": [
+  },{
-        "section_method"
+    "name":"x_atk_mix_old",
-      ]
+    "description":"Number of old densities in the density mixer",
-    }, {
+    "superNames":["section_method"],
-      "description": "Number of old densities in the density mixer",
+    "dtypeStr":"i"
-      "dtypeStr": "i",
+  },{
-      "name": "x_atk_mix_old",
+    "name":"x_atk_mix_weight",
-      "shape": [],
+    "description":"Mixing weight in density mixer",
-      "superNames": [
+    "superNames":["section_method"],
-        "section_method"
+    "dtypeStr":"f"
-      ]
+  },{
-    }, {
+    "name":"x_atk_monkhorstpack_sampling",
-      "description": "Mixing weight in density mixer",
+    "description":"Monkhorstpack grid sampling",
-      "dtypeStr": "f",
+    "superNames":["section_method"],
-      "name": "x_atk_mix_weight",
+    "dtypeStr":"i",
-      "shape": [],
+    "shape":[3]
-      "superNames": [
-        "section_method"
-      ]
-    }, {
-      "description": "Monkhorstpack grid sampling",
-      "dtypeStr": "i",
-      "name": "x_atk_monkhorstpack_sampling",
-      "shape": [
-        3
-      ],
-      "superNames": [
-        "section_method"
-      ]
  }]
 }
--- a/meta_info/nomad_meta_info/atomic_data.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/atomic_data.nomadmetainfo.json
--- a/meta_info/nomad_meta_info/big_dft.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/big_dft.nomadmetainfo.json
 {
-  "type": "nomad_meta_info_1_0",
+  "type":"nomad_meta_info_1_0",
-  "description": "Meta info used by the BigDFT parser, all names are expected to start with x_bigdft_",
+  "name":"big_dft",
-  "dependencies": [ {
+  "description":"Meta info used by the BigDFT parser, all names are expected to start with x_bigdft_",
-      "relativePath": "common.nomadmetainfo.json"
+  "dependencies":[{
+    "relativePath":"common.meta_dictionary.json"
+  },{
+    "relativePath":"public.meta_dictionary.json"
  }],
-  "metaInfos": [
+  "metaInfos":[]
-  ]
 }
--- a/meta_info/nomad_meta_info/castep.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/castep.nomadmetainfo.json
--- a/meta_info/nomad_meta_info/charmm.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/charmm.nomadmetainfo.json
--- a/meta_info/nomad_meta_info/common.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/common.nomadmetainfo.json
--- a/meta_info/nomad_meta_info/cp2k.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/cp2k.nomadmetainfo.json
--- a/meta_info/nomad_meta_info/cp2k_general.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/cp2k_general.nomadmetainfo.json
--- a/meta_info/nomad_meta_info/cpmd.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/cpmd.nomadmetainfo.json
--- a/meta_info/nomad_meta_info/cpmd_general.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/cpmd_general.nomadmetainfo.json
--- a/meta_info/nomad_meta_info/crystal.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/crystal.nomadmetainfo.json
--- a/meta_info/nomad_meta_info/dftb_plus.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/dftb_plus.nomadmetainfo.json
 {
-  "type": "nomad_meta_info_1_0",
+  "type":"nomad_meta_info_1_0",
-  "description": "metainfo for the dftb plus parser. All names are expected to start with dftbp",
+  "name":"dftb_plus",
-  "dependencies": [ {
+  "description":"metainfo for the dftb plus parser. All names are expected to start with dftbp",
-      "relativePath": "common.nomadmetainfo.json"
+  "dependencies":[{
+    "relativePath":"common.meta_dictionary.json"
+  },{
+    "relativePath":"public.meta_dictionary.json"
  }],
-  "metaInfos": [{
+  "metaInfos":[{
-    "description": "-",
+    "name":"atom",
-    "name": "atom",
+    "description":"-",
-    "superNames": ["settings_atom_in_molecule"],
+    "superNames":["section_molecule_type","settings_atom_in_molecule"],
-    "repeats": true,
+    "dtypeStr":"i",
-    "dtypeStr": "i",
+    "repeats":true
-    "shape": []
+  },{
+    "name":"energy_free",
+    "description":"-",
+    "superNames":["section_single_configuration_calculation","energy_total_potential"],
+    "dtypeStr":"f"
  },{
-    "description": "-",
+    "name":"energy_total",
-    "repeats": true,
+    "description":"-",
-    "name": "x_dftbp_atom_positions_x",
+    "superNames":["section_single_configuration_calculation","energy_total_potential"],
-    "superNames": ["section_system"],
+    "dtypeStr":"f"
-    "dtypeStr": "f",
-    "shape": []
  },{
-    "description": "-",
+    "name":"x_dftbp_atom_forces_x",
-    "repeats": true,
+    "description":"-",
-    "name": "x_dftbp_charge",
+    "superNames":["section_single_configuration_calculation"],
-    "superNames": ["section_molecule_type"],
+    "dtypeStr":"f",
-    "dtypeStr": "f",
+    "repeats":true
-    "shape": []
  },{
-    "description": "-",
+    "name":"x_dftbp_atom_forces_y",
-    "repeats": true,
+    "description":"-",
-    "name": "x_dftbp_eigenvalues_values",
+    "superNames":["section_single_configuration_calculation"],
-    "superNames": ["section_eigenvalues"],
+    "dtypeStr":"f",
-    "dtypeStr": "f",
+    "repeats":true
-    "shape": []
  },{
-    "description": "-",
+    "name":"x_dftbp_atom_forces_z",
-    "repeats": true,
+    "description":"-",
-    "name": "x_dftbp_eigenvalues_occupation",
+    "superNames":["section_single_configuration_calculation"],
-    "superNames": ["section_eigenvalues"],
+    "dtypeStr":"f",
-    "dtypeStr": "f",
+    "repeats":true
-    "shape": []
  },{
-    "description": "-",
+    "name":"x_dftbp_atom_positions_x",
-    "repeats": true,
+    "description":"-",
-    "name": "x_dftbp_atom_positions_y",
+    "superNames":["section_system"],
-    "superNames": ["section_system"],
+    "dtypeStr":"f",
-    "dtypeStr": "f",
+    "repeats":true
-    "shape": []
  },{
-    "description": "-",
+    "name":"x_dftbp_atom_positions_y",
-    "repeats": true,
+    "description":"-",