complete conversion with renames

meta_info/meta_dictionary/abinit.meta_dictionary.json

@@ -5,11 +5,9 @@
     "x_abinit_"],
   "metadict_version":"0.1",
   "metadict_require":[{
-    "metadict_required_name":"../abinit_autogenerated.nomadmetainfo.json"
+    "metadict_required_name":"abinit_autogenerated"
   },{
-    "metadict_required_name":"../meta_types.nomadmetainfo.json"
-  },{
-    "metadict_required_name":"../common.nomadmetainfo.json"
+    "metadict_required_name":"common"
   }],
   "meta_info_entry":[{
     "meta_name":"x_abinit_atom_force",

meta_info/meta_dictionary/abinit_autogenerated.meta_dictionary.json

@@ -5,7 +5,7 @@
     "parser"],
   "metadict_version":"0.1",
   "metadict_require":[{
-    "metadict_required_name":"../common.nomadmetainfo.json"
+    "metadict_required_name":"common"
   }],
   "meta_info_entry":[{
     "meta_name":"x_abinit_section_dataset",

meta_info/meta_dictionary/all.meta_dictionary.json

+{
+  "metadict_name":"all",
+  "metadict_description":[
+    "file collecting all the meta info files (i.e. with all code specific ",
+    "parts)"],
+  "metadict_version":"0.1",
+  "metadict_require":[{
+    "metadict_required_name":"repository"
+  },{
+    "metadict_required_name":"stats"
+  },{
+    "metadict_required_name":"atomic_data"
+  },{
+    "metadict_required_name":"phonopy"
+  },{
+    "metadict_required_name":"mopac"
+  },{
+    "metadict_required_name":"fplo"
+  },{
+    "metadict_required_name":"orca"
+  },{
+    "metadict_required_name":"gamess"
+  },{
+    "metadict_required_name":"atk"
+  },{
+    "metadict_required_name":"asap"
+  },{
+    "metadict_required_name":"dftb_plus"
+  },{
+    "metadict_required_name":"abinit"
+  },{
+    "metadict_required_name":"elk"
+  },{
+    "metadict_required_name":"wien2k"
+  },{
+    "metadict_required_name":"quantum_espresso"
+  },{
+    "metadict_required_name":"gulp"
+  },{
+    "metadict_required_name":"smeagol"
+  },{
+    "metadict_required_name":"siesta"
+  },{
+    "metadict_required_name":"octopus"
+  },{
+    "metadict_required_name":"gpaw"
+  },{
+    "metadict_required_name":"vasp"
+  },{
+    "metadict_required_name":"dmol3"
+  },{
+    "metadict_required_name":"qbox"
+  },{
+    "metadict_required_name":"lib_atoms"
+  },{
+    "metadict_required_name":"dl_poly"
+  },{
+    "metadict_required_name":"nwchem"
+  },{
+    "metadict_required_name":"cpmd"
+  },{
+    "metadict_required_name":"cp2k"
+  },{
+    "metadict_required_name":"castep"
+  },{
+    "metadict_required_name":"tinker"
+  },{
+    "metadict_required_name":"charmm"
+  },{
+    "metadict_required_name":"namd"
+  },{
+    "metadict_required_name":"gromos"
+  },{
+    "metadict_required_name":"gromacs"
+  },{
+    "metadict_required_name":"amber"
+  },{
+    "metadict_required_name":"lammps"
+  },{
+    "metadict_required_name":"elastic"
+  },{
+    "metadict_required_name":"exciting"
+  },{
+    "metadict_required_name":"crystal"
+  },{
+    "metadict_required_name":"gaussian"
+  },{
+    "metadict_required_name":"turbomole"
+  },{
+    "metadict_required_name":"onetep"
+  },{
+    "metadict_required_name":"fhi_aims"
+  },{
+    "metadict_required_name":"common"
+  }],
+  "meta_info_entry":[]
+}

meta_info/meta_dictionary/amber.meta_dictionary.json

@@ -5,9 +5,7 @@
     "x_amber_"],
   "metadict_version":"0.1",
   "metadict_require":[{
-    "metadict_required_name":"../meta_types.nomadmetainfo.json"
-  },{
-    "metadict_required_name":"../common.nomadmetainfo.json"
+    "metadict_required_name":"common"
   }],
   "meta_info_entry":[{
     "meta_name":"x_amber_atom_positions_image_index",

meta_info/meta_dictionary/archive.meta_dictionary.json

+{
+  "metadict_name":"archive",
+  "metadict_description":"Meta Info that is used in the Nomad Archive",
+  "metadict_version":"0.1",
+  "metadict_require":[{
+    "metadict_required_name":"all"
+  }],
+  "meta_info_entry":[{
+    "meta_name":"number_of_single_configurations",
+    "meta_type":"type-value",
+    "meta_description":[
+      "number of single_configuration_calculations performed in the ",
+      "calculation"],
+    "meta_parent_section":"section_query_auxiliary_data",
+    "meta_data_type":"int32"
+  },{
+    "meta_name":"section_query_auxiliary_data",
+    "meta_type":"type-section",
+    "meta_description":[
+      "Additional information that is used to support ElasticSearch ",
+      "queries"],
+    "meta_repeats":true,
+    "meta_context_identifier":[]
+  }]
+}

meta_info/meta_dictionary/asap.meta_dictionary.json

@@ -3,9 +3,7 @@
   "metadict_description":"metainfo for the asap_parser",
   "metadict_version":"0.1",
   "metadict_require":[{
-    "metadict_required_name":"../common.nomadmetainfo.json"
-  },{
-    "metadict_required_name":"../meta_types.nomadmetainfo.json"
+    "metadict_required_name":"common"
   }],
   "meta_info_entry":[{
     "meta_name":"x_asap_langevin_friction",

meta_info/meta_dictionary/atk.meta_dictionary.json

@@ -3,9 +3,7 @@
   "metadict_description":"metainfo for the atk_parser",
   "metadict_version":"0.1",
   "metadict_require":[{
-    "metadict_required_name":"../common.nomadmetainfo.json"
-  },{
-    "metadict_required_name":"../meta_types.nomadmetainfo.json"
+    "metadict_required_name":"common"
   }],
   "meta_info_entry":[{
     "meta_name":"x_atk_density_convergence_criterion",

meta_info/meta_dictionary/atomic_data.meta_dictionary.json

@@ -4,9 +4,7 @@
     "Metadata information for atomic data collections and ",
     "properties."],
   "metadict_version":"0.1",
-  "metadict_require":[{
-    "metadict_required_name":"../meta_types.nomadmetainfo.json"
-  }],
+  "metadict_require":[],
   "meta_info_entry":[{
     "meta_name":"atomic_basis_set",
     "meta_type":"type-value",

meta_info/meta_dictionary/big_dft.meta_dictionary.json

@@ -5,9 +5,7 @@
     "x_bigdft_"],
   "metadict_version":"0.1",
   "metadict_require":[{
-    "metadict_required_name":"../meta_types.nomadmetainfo.json"
-  },{
-    "metadict_required_name":"../common.nomadmetainfo.json"
+    "metadict_required_name":"common"
   }],
   "meta_info_entry":[]
 }

meta_info/meta_dictionary/castep.meta_dictionary.json

@@ -5,9 +5,7 @@
     "castep_"],
   "metadict_version":"0.1",
   "metadict_require":[{
-    "metadict_required_name":"../meta_types.nomadmetainfo.json"
-  },{
-    "metadict_required_name":"../common.nomadmetainfo.json"
+    "metadict_required_name":"common"
   }],
   "meta_info_entry":[{
     "meta_name":"energy_total_scf_iteration_list",

meta_info/meta_dictionary/charmm.meta_dictionary.json

@@ -5,9 +5,7 @@
     "x_charmm_"],
   "metadict_version":"0.1",
   "metadict_require":[{
-    "metadict_required_name":"../meta_types.nomadmetainfo.json"
-  },{
-    "metadict_required_name":"../common.nomadmetainfo.json"
+    "metadict_required_name":"common"
   }],
   "meta_info_entry":[{
     "meta_name":"number_of_atoms_per_type",

meta_info/meta_dictionary/common.meta_dictionary.json

@@ -3,7 +3,7 @@
   "metadict_description":"Common meta info, not specific to any code",
   "metadict_version":"0.1",
   "metadict_require":[{
-    "metadict_required_name":"../public.nomadmetainfo.json"
+    "metadict_required_name":"public"
   }],
   "meta_info_entry":[{
     "meta_name":"atom_charge",

meta_info/meta_dictionary/cp2k_general.meta_dictionary.json

@@ -5,9 +5,7 @@
     "x_cp2k_"],
   "metadict_version":"0.1",
   "metadict_require":[{
-    "metadict_required_name":"../meta_types.nomadmetainfo.json"
-  },{
-    "metadict_required_name":"../common.nomadmetainfo.json"
+    "metadict_required_name":"common"
   }],
   "meta_info_entry":[{
     "meta_name":"x_cp2k_atom_forces",

meta_info/meta_dictionary/dftb_plus.meta_dictionary.json

+{
+  "metadict_name":"dftb_plus",
+  "metadict_description":[
+    "metainfo for the dftb plus parser. All names are expected to start with ",
+    "dftbp"],
+  "metadict_version":"0.1",
+  "metadict_require":[{
+    "metadict_required_name":"common"
+  }],
+  "meta_info_entry":[{
+    "meta_name":"atom",
+    "meta_type":"type-value",
+    "meta_description":"-",
+    "meta_parent_section":"section_molecule_type",
+    "meta_abstract_types":[
+      "settings_atom_in_molecule"],
+    "meta_data_type":"int",
+    "meta_repeats":true
+  },{
+    "meta_name":"energy_free",
+    "meta_type":"type-value",
+    "meta_description":"-",
+    "meta_parent_section":"section_single_configuration_calculation",
+    "meta_abstract_types":[
+      "energy_total_potential"],
+    "meta_data_type":"float"
+  },{
+    "meta_name":"energy_total",
+    "meta_type":"type-value",
+    "meta_description":"-",
+    "meta_parent_section":"section_single_configuration_calculation",
+    "meta_abstract_types":[
+      "energy_total_potential"],
+    "meta_data_type":"float"
+  },{
+    "meta_name":"x_dftbp_atom_forces_x",
+    "meta_type":"type-value",
+    "meta_description":"-",
+    "meta_parent_section":"section_single_configuration_calculation",
+    "meta_data_type":"float",
+    "meta_repeats":true
+  },{
+    "meta_name":"x_dftbp_atom_forces_y",
+    "meta_type":"type-value",
+    "meta_description":"-",
+    "meta_parent_section":"section_single_configuration_calculation",
+    "meta_data_type":"float",
+    "meta_repeats":true
+  },{
+    "meta_name":"x_dftbp_atom_forces_z",
+    "meta_type":"type-value",
+    "meta_description":"-",
+    "meta_parent_section":"section_single_configuration_calculation",
+    "meta_data_type":"float",
+    "meta_repeats":true
+  },{
+    "meta_name":"x_dftbp_atom_positions_x",
+    "meta_type":"type-value",
+    "meta_description":"-",
+    "meta_parent_section":"section_system",
+    "meta_data_type":"float",
+    "meta_repeats":true
+  },{
+    "meta_name":"x_dftbp_atom_positions_y",
+    "meta_type":"type-value",
+    "meta_description":"-",
+    "meta_parent_section":"section_system",
+    "meta_data_type":"float",
+    "meta_repeats":true
+  },{
+    "meta_name":"x_dftbp_atom_positions_z",
+    "meta_type":"type-value",
+    "meta_description":"-",
+    "meta_parent_section":"section_system",
+    "meta_data_type":"float",
+    "meta_repeats":true
+  },{
+    "meta_name":"x_dftbp_charge",
+    "meta_type":"type-value",
+    "meta_description":"-",
+    "meta_parent_section":"section_molecule_type",
+    "meta_data_type":"float",
+    "meta_repeats":true
+  },{
+    "meta_name":"x_dftbp_eigenvalues_occupation",
+    "meta_type":"type-value",
+    "meta_description":"-",
+    "meta_parent_section":"section_eigenvalues",
+    "meta_data_type":"float",
+    "meta_repeats":true
+  },{
+    "meta_name":"x_dftbp_eigenvalues_values",
+    "meta_type":"type-value",
+    "meta_description":"-",
+    "meta_parent_section":"section_eigenvalues",
+    "meta_data_type":"float",
+    "meta_repeats":true
+  },{
+    "meta_name":"x_dftbp_force_max",
+    "meta_type":"type-value",
+    "meta_description":"-",
+    "meta_parent_section":"section_single_configuration_calculation",
+    "meta_data_type":"float"
+  },{
+    "meta_name":"x_dftbp_force_max_mov",
+    "meta_type":"type-value",
+    "meta_description":"-",
+    "meta_parent_section":"section_single_configuration_calculation",
+    "meta_data_type":"float"
+  }]
+}

meta_info/meta_dictionary/dl_poly.meta_dictionary.json

+{
+  "metadict_name":"dl_poly",
+  "metadict_description":[
+    "meta info used by the EP parser, all names are expected to start with ",
+    "x_dl_poly_"],
+  "metadict_version":"0.1",
+  "metadict_require":[{
+    "metadict_required_name":"common"
+  }],
+  "meta_info_entry":[{
+    "meta_name":"x_dl_poly_barostat_target_pressure",
+    "meta_type":"type-value",
+    "meta_description":"MD barostat target pressure.",
+    "meta_parent_section":"section_sampling_method",
+    "meta_abstract_types":[
+      "settings_barostat"],
+    "meta_data_type":"float",
+    "meta_units":"Pa"
+  },{
+    "meta_name":"x_dl_poly_barostat_tau",
+    "meta_type":"type-value",
+    "meta_description":"MD barostat relaxation time.",
+    "meta_parent_section":"section_sampling_method",
+    "meta_abstract_types":[
+      "settings_barostat"],
+    "meta_data_type":"float",
+    "meta_units":"s"
+  },{
+    "meta_name":"x_dl_poly_integrator_dt",
+    "meta_type":"type-value",
+    "meta_description":"MD integration time step.",
+    "meta_parent_section":"section_sampling_method",
+    "meta_abstract_types":[
+      "settings_integrator"],
+    "meta_data_type":"float",
+    "meta_units":"s"
+  },{
+    "meta_name":"x_dl_poly_integrator_type",
+    "meta_type":"type-value",
+    "meta_description":[
+      "MD integrator type, valid values are defined in the integrator_type wiki ",
+      "page."],
+    "meta_parent_section":"section_sampling_method",
+    "meta_abstract_types":[
+      "settings_integrator"],
+    "meta_data_type":"string"
+  },{
+    "meta_name":"x_dl_poly_md_molecular_types",
+    "meta_type":"type-value",
+    "meta_description":"Number of molecular types in topology",
+    "meta_parent_section":"x_dl_poly_section_md_topology",
+    "meta_data_type":"int"
+  },{
+    "meta_name":"x_dl_poly_md_molecule_type_id",
+    "meta_type":"type-value",
+    "meta_description":"Molecule type id",
+    "meta_parent_section":"x_dl_poly_section_md_molecule_type",
+    "meta_data_type":"int"
+  },{
+    "meta_name":"x_dl_poly_md_molecule_type_name",
+    "meta_type":"type-value",
+    "meta_description":"Molecule type name",
+    "meta_parent_section":"x_dl_poly_section_md_molecule_type",
+    "meta_data_type":"string"
+  },{
+    "meta_name":"x_dl_poly_number_of_steps_requested",
+    "meta_type":"type-value",
+    "meta_description":"Number of requested MD integration time steps.",
+    "meta_parent_section":"section_sampling_method",
+    "meta_abstract_types":[
+      "settings_integrator"],
+    "meta_data_type":"float"
+  },{
+    "meta_name":"x_dl_poly_program_version_date",
+    "meta_type":"type-value",
+    "meta_description":"Program version date",
+    "meta_parent_section":"section_run",
+    "meta_data_type":"string"
+  },{
+    "meta_name":"x_dl_poly_section_md_molecule_type",
+    "meta_type":"type-section",
+    "meta_description":"Section to store molecule type information",
+    "meta_parent_section":"x_dl_poly_section_md_topology",
+    "meta_repeats":true,
+    "meta_context_identifier":[]
+  },{
+    "meta_name":"x_dl_poly_section_md_topology",
+    "meta_type":"type-section",
+    "meta_description":"Section modelling the MD topology",
+    "meta_parent_section":"section_system",
+    "meta_repeats":true,
+    "meta_context_identifier":[]
+  },{
+    "meta_name":"x_dl_poly_step_number",
+    "meta_type":"type-value",
+    "meta_description":"MD total step number",
+    "meta_parent_section":"section_method",
+    "meta_data_type":"int"
+  },{
+    "meta_name":"x_dl_poly_step_number_equilibration",
+    "meta_type":"type-value",
+    "meta_description":"MD equilibration step number",
+    "meta_parent_section":"section_method",
+    "meta_data_type":"int"
+  },{
+    "meta_name":"x_dl_poly_system_description",
+    "meta_type":"type-value",
+    "meta_description":"Simulation run title",
+    "meta_parent_section":"section_run",
+    "meta_data_type":"string"
+  },{
+    "meta_name":"x_dl_poly_thermostat_target_temperature",
+    "meta_type":"type-value",
+    "meta_description":"MD thermostat target temperature.",
+    "meta_parent_section":"section_sampling_method",
+    "meta_abstract_types":[
+      "settings_thermostat"],
+    "meta_data_type":"float",
+    "meta_units":"K"
+  },{
+    "meta_name":"x_dl_poly_thermostat_tau",
+    "meta_type":"type-value",
+    "meta_description":"MD thermostat relaxation time.",
+    "meta_parent_section":"section_sampling_method",
+    "meta_abstract_types":[
+      "settings_thermostat"],
+    "meta_data_type":"float",
+    "meta_units":"s"
+  },{
+    "meta_name":"x_dl_poly_thermostat_temperature",
+    "meta_type":"type-value",
+    "meta_description":"Thermostat coupling temperature",
+    "meta_parent_section":"section_method",
+    "meta_data_type":"float"
+  }]
+}

meta_info/meta_dictionary/dmol3.meta_dictionary.json

+{
+  "metadict_name":"dmol3",
+  "metadict_description":[
+    "meta info used by the gaussian parser, all names are expected to start with ",
+    "gaussian"],
+  "metadict_version":"0.1",
+  "metadict_require":[{
+    "metadict_required_name":"common"
+  }],
+  "meta_info_entry":[{
+    "meta_name":"dmol3_aux_density",
+    "meta_type":"type-value",
+    "meta_description":"dmol3 aux density",
+    "meta_parent_section":"section_method",
+    "meta_data_type":"string"
+  },{
+    "meta_name":"dmol3_aux_partition",
+    "meta_type":"type-value",
+    "meta_description":"dmol3 aux parition",
+    "meta_parent_section":"section_method",
+    "meta_data_type":"int"
+  },{
+    "meta_name":"dmol3_basis_name",
+    "meta_type":"type-value",
+    "meta_description":"dmol3 basis name",
+    "meta_parent_section":"section_method",
+    "meta_data_type":"string"
+  },{
+    "meta_name":"dmol3_binding_energy_scf_iteration",
+    "meta_type":"type-value",
+    "meta_description":"dmol3 binding energy at every SCF",
+    "meta_parent_section":"section_scf_iteration",
+    "meta_abstract_types":[
+      "scf_info"],
+    "meta_data_type":"float",
+    "meta_units":"J"
+  },{
+    "meta_name":"dmol3_calculation_type",
+    "meta_type":"type-value",
+    "meta_description":"dmol3 calculation type",
+    "meta_parent_section":"section_method",
+    "meta_data_type":"string"
+  },{
+    "meta_name":"dmol3_charge",
+    "meta_type":"type-value",
+    "meta_description":"dmol3 system charge",
+    "meta_parent_section":"section_method",
+    "meta_data_type":"float"
+  },{
+    "meta_name":"dmol3_convergence_scf_iteration",
+    "meta_type":"type-value",
+    "meta_description":"dmol3 convergence at every SCF",
+    "meta_parent_section":"section_scf_iteration",
+    "meta_abstract_types":[
+      "scf_info"],
+    "meta_data_type":"float"
+  },{
+    "meta_name":"dmol3_eigenvalue_eigenvalue",
+    "meta_type":"type-value",
+    "meta_description":"Single eigenvalue",
+    "meta_parent_section":"section_eigenvalues",
+    "meta_data_type":"float",
+    "meta_repeats":true,
+    "meta_units":"J"
+  },{
+    "meta_name":"dmol3_eigenvalue_occupation",
+    "meta_type":"type-value",
+    "meta_description":"Occupation of single eigenfunction",
+    "meta_parent_section":"section_eigenvalues",
+    "meta_data_type":"float",
+    "meta_repeats":true
+  },{
+    "meta_name":"dmol3_electrostatic_moments",
+    "meta_type":"type-value",
+    "meta_description":"dmol3 Electrostatic_Moments",
+    "meta_parent_section":"section_method",
+    "meta_data_type":"string"
+  },{