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/cpmd_general.meta_dictionary.json

+{
+  "metadict_name":"cpmd_general",
+  "metadict_description":[
+    "meta info used by the CPMD parser, all names are expected to start with ",
+    "x_cpmd_"],
+  "metadict_version":"0.1",
+  "metadict_require":[{
+    "metadict_required_name":"common"
+  }],
+  "meta_info_entry":[{
+    "meta_name":"x_cpmd_atom_kind_label",
+    "meta_type":"type-value",
+    "meta_description":"The label of the atomic kind.",
+    "meta_parent_section":"x_cpmd_section_atom_kind",
+    "meta_data_type":"string"
+  },{
+    "meta_name":"x_cpmd_atom_kind_mass",
+    "meta_type":"type-value",
+    "meta_description":"The mass of the atomic kind.",
+    "meta_parent_section":"x_cpmd_section_atom_kind",
+    "meta_data_type":"float"
+  },{
+    "meta_name":"x_cpmd_atom_kind_nlcc",
+    "meta_type":"type-value",
+    "meta_description":[
+      "The nonlinear core correction (NLCC) of the atomic ",
+      "kind."],
+    "meta_parent_section":"x_cpmd_section_atom_kind",
+    "meta_data_type":"string"
+  },{
+    "meta_name":"x_cpmd_atom_kind_pseudopotential_l",
+    "meta_type":"type-value",
+    "meta_description":[
+      "The angular part of the pseudopotential for the atomic ",
+      "kind."],
+    "meta_parent_section":"x_cpmd_section_atom_kind",
+    "meta_data_type":"string"
+  },{
+    "meta_name":"x_cpmd_atom_kind_pseudopotential_type",
+    "meta_type":"type-value",
+    "meta_description":[
+      "The type of the pseudopotential for the atomic ",
+      "kind."],
+    "meta_parent_section":"x_cpmd_section_atom_kind",
+    "meta_data_type":"string"
+  },{
+    "meta_name":"x_cpmd_atom_kind_raggio",
+    "meta_type":"type-value",
+    "meta_description":[
+      "The width of the ionic charge distribution (RAGGIO) of the atomic ",
+      "kind."],
+    "meta_parent_section":"x_cpmd_section_atom_kind",
+    "meta_data_type":"float"
+  },{
+    "meta_name":"x_cpmd_cell_dimension",
+    "meta_type":"type-value",
+    "meta_description":"The cell dimension.",
+    "meta_parent_section":"x_cpmd_section_supercell",
+    "meta_data_type":"string"
+  },{
+    "meta_name":"x_cpmd_cell_lattice_constant",
+    "meta_type":"type-value",
+    "meta_description":"The cell lattice constant.",
+    "meta_parent_section":"x_cpmd_section_supercell",
+    "meta_data_type":"float"
+  },{
+    "meta_name":"x_cpmd_cell_symmetry",
+    "meta_type":"type-value",
+    "meta_description":"The symmetry of the cell.",
+    "meta_parent_section":"x_cpmd_section_supercell",
+    "meta_data_type":"string"
+  },{
+    "meta_name":"x_cpmd_cell_volume",
+    "meta_type":"type-value",
+    "meta_description":"The cell volume.",
+    "meta_parent_section":"x_cpmd_section_supercell",
+    "meta_data_type":"float"
+  },{
+    "meta_name":"x_cpmd_classical_energy_mean",
+    "meta_type":"type-value",
+    "meta_description":"The mean classical energy.",
+    "meta_parent_section":"x_cpmd_section_md_averaged_quantities",
+    "meta_data_type":"float",
+    "unit":"Hartree"
+  },{
+    "meta_name":"x_cpmd_classical_energy_std",
+    "meta_type":"type-value",
+    "meta_description":"The standard deviation of classical energy.",
+    "meta_parent_section":"x_cpmd_section_md_averaged_quantities",
+    "meta_data_type":"float",
+    "unit":"Hartree"
+  },{
+    "meta_name":"x_cpmd_compilation_date",
+    "meta_type":"type-value",
+    "meta_description":"CPMD compilation date.",
+    "meta_parent_section":"x_cpmd_section_start_information",
+    "meta_data_type":"string"
+  },{
+    "meta_name":"x_cpmd_conserved_energy_mean",
+    "meta_type":"type-value",
+    "meta_description":"The mean conserved energy.",
+    "meta_parent_section":"x_cpmd_section_md_averaged_quantities",
+    "meta_data_type":"float",
+    "unit":"Hartree"
+  },{
+    "meta_name":"x_cpmd_conserved_energy_std",
+    "meta_type":"type-value",
+    "meta_description":"The standard deviation of conserved energy.",
+    "meta_parent_section":"x_cpmd_section_md_averaged_quantities",
+    "meta_data_type":"float",
+    "unit":"Hartree"
+  },{
+    "meta_name":"x_cpmd_constraints_energy_mean",
+    "meta_type":"type-value",
+    "meta_description":"The mean constrains energy.",
+    "meta_parent_section":"x_cpmd_section_md_averaged_quantities",
+    "meta_data_type":"float",
+    "unit":"Hartree"
+  },{
+    "meta_name":"x_cpmd_constraints_energy_std",
+    "meta_type":"type-value",
+    "meta_description":"The standard deviation of constraints energy.",
+    "meta_parent_section":"x_cpmd_section_md_averaged_quantities",
+    "meta_data_type":"float",
+    "unit":"Hartree"
+  },{
+    "meta_name":"x_cpmd_cpu_time_mean",
+    "meta_type":"type-value",
+    "meta_description":"The mean cpu time.",
+    "meta_parent_section":"x_cpmd_section_md_averaged_quantities",
+    "meta_data_type":"float",
+    "unit":"s"
+  },{
+    "meta_name":"x_cpmd_density_cutoff",
+    "meta_type":"type-value",
+    "meta_description":"Place wave cutoff energy for density.",
+    "meta_parent_section":"x_cpmd_section_supercell",
+    "meta_data_type":"float"
+  },{
+    "meta_name":"x_cpmd_density_functional_energy_mean",
+    "meta_type":"type-value",
+    "meta_description":"The mean density functional energy.",
+    "meta_parent_section":"x_cpmd_section_md_averaged_quantities",
+    "meta_data_type":"float",
+    "unit":"Hartree"
+  },{
+    "meta_name":"x_cpmd_density_functional_energy_std",
+    "meta_type":"type-value",
+    "meta_description":[
+      "The standard deviation of density functional ",
+      "energy."],
+    "meta_parent_section":"x_cpmd_section_md_averaged_quantities",
+    "meta_data_type":"float",
+    "unit":"Hartree"
+  },{
+    "meta_name":"x_cpmd_electron_kinetic_energy_mean",
+    "meta_type":"type-value",
+    "meta_description":"The mean electron kinetic energy.",
+    "meta_parent_section":"x_cpmd_section_md_averaged_quantities",
+    "meta_data_type":"float",
+    "unit":"Hartree"
+  },{
+    "meta_name":"x_cpmd_electron_kinetic_energy_std",
+    "meta_type":"type-value",
+    "meta_description":[
+      "The standard deviation of electron kinetic ",
+      "energy."],
+    "meta_parent_section":"x_cpmd_section_md_averaged_quantities",
+    "meta_data_type":"float",
+    "unit":"Hartree"
+  },{
+    "meta_name":"x_cpmd_geo_opt_initialization_time",
+    "meta_type":"type-value",
+    "meta_description":"Time for initialization.",
+    "meta_parent_section":"x_cpmd_section_geo_opt_initialization",
+    "meta_data_type":"float",
+    "unit":"s"
+  },{
+    "meta_name":"x_cpmd_geo_opt_method",
+    "meta_type":"type-value",
+    "meta_description":"The geometry optimization method.",
+    "meta_parent_section":"x_cpmd_section_run_type_information",
+    "meta_data_type":"string"
+  },{
+    "meta_name":"x_cpmd_geo_opt_scf_cnorm",
+    "meta_type":"type-value",
+    "meta_description":[
+      "Average of the off-diagonal components (CNORM) during SCF step within geometry ",
+      "optimization step."],
+    "meta_parent_section":"x_cpmd_section_geo_opt_scf_iteration",
+    "meta_data_type":"float"
+  },{
+    "meta_name":"x_cpmd_geo_opt_scf_detot",
+    "meta_type":"type-value",
+    "meta_description":[
+      "The difference in total energy to the previous SCF energy (DETOT) within ",
+      "geometry optimization step."],
+    "meta_parent_section":"x_cpmd_section_geo_opt_scf_iteration",
+    "meta_data_type":"float",
+    "unit":"J"
+  },{
+    "meta_name":"x_cpmd_geo_opt_scf_etot",
+    "meta_type":"type-value",
+    "meta_description":[
+      "The total energy (ETOT) during SCF step within geometry optimization ",
+      "step."],
+    "meta_parent_section":"x_cpmd_section_geo_opt_scf_iteration",
+    "meta_data_type":"float",
+    "unit":"J"
+  },{
+    "meta_name":"x_cpmd_geo_opt_scf_gemax",
+    "meta_type":"type-value",
+    "meta_description":[
+      "Largest off-diagonal component (GEMAX) during SCF step within geometry ",
+      "optimization step."],
+    "meta_parent_section":"x_cpmd_section_geo_opt_scf_iteration",
+    "meta_data_type":"float"
+  },{
+    "meta_name":"x_cpmd_geo_opt_scf_nfi",
+    "meta_type":"type-value",
+    "meta_description":[
+      "The scf step number (NFI) within geometry optimization ",
+      "step."],
+    "meta_parent_section":"x_cpmd_section_geo_opt_scf_iteration",
+    "meta_data_type":"int"
+  },{
+    "meta_name":"x_cpmd_geo_opt_scf_tcpu",
+    "meta_type":"type-value",
+    "meta_description":[
+      "The CPU time used during SCF step (TCPU) within geometry optimization ",
+      "step."],
+    "meta_parent_section":"x_cpmd_section_geo_opt_scf_iteration",
+    "meta_data_type":"float",
+    "unit":"s"
+  },{
+    "meta_name":"x_cpmd_geo_opt_step_cnstr",
+    "meta_type":"type-value",
+    "meta_description":[
+      "The largest absolute component of a constraint force on the atoms ",
+      "(CNSTR)."],
+    "meta_parent_section":"x_cpmd_section_geo_opt_step",
+    "meta_data_type":"float"
+  },{
+    "meta_name":"x_cpmd_geo_opt_step_detot",
+    "meta_type":"type-value",
+    "meta_description":[
+      "The difference in total energy to the previous geometry optimization step ",
+      "(DETOT)."],
+    "meta_parent_section":"x_cpmd_section_geo_opt_step",
+    "meta_data_type":"float",
+    "unit":"J"
+  },{
+    "meta_name":"x_cpmd_geo_opt_step_etot",
+    "meta_type":"type-value",
+    "meta_description":[
+      "The total energy at the end of a geometry optimization step ",
+      "(ETOT)."],
+    "meta_parent_section":"x_cpmd_section_geo_opt_step",
+    "meta_data_type":"float",
+    "unit":"J"
+  },{
+    "meta_name":"x_cpmd_geo_opt_step_forces",
+    "meta_type":"type-value",
+    "meta_description":[
+      "The forces from a geometry optimization step. The ith row corresponds to the ",
+      "force for atom number i."],
+    "meta_parent_section":"x_cpmd_section_geo_opt_step",
+    "meta_data_type":"float",
+    "meta_dimension":[{
+      "meta_dimension_symbolic":"number_of_atoms"
+    },{
+      "meta_dimension_fixed":3
+    }]
+  },{
+    "meta_name":"x_cpmd_geo_opt_step_gnmax",
+    "meta_type":"type-value",
+    "meta_description":[
+      "The largest absolute component of the force on any atom ",
+      "(GNMAX)."],
+    "meta_parent_section":"x_cpmd_section_geo_opt_step",
+    "meta_data_type":"float"
+  },{
+    "meta_name":"x_cpmd_geo_opt_step_gnorm",
+    "meta_type":"type-value",
+    "meta_description":"Average force on the atoms (GNORM).",