complete conversion with renames

parent ef69770f
......@@ -5,11 +5,9 @@
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"metadict_require":[{
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"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",
......
......@@ -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",
......
{
"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"
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"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"
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"metadict_required_name":"gulp"
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"metadict_required_name":"smeagol"
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"metadict_required_name":"siesta"
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"metadict_required_name":"octopus"
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"metadict_required_name":"gpaw"
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"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"
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"metadict_required_name":"charmm"
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"metadict_required_name":"namd"
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"metadict_required_name":"gromos"
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"metadict_required_name":"gromacs"
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"metadict_required_name":"amber"
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"metadict_required_name":"lammps"
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"metadict_required_name":"elastic"
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"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"
}],
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}
......@@ -5,9 +5,7 @@
"x_amber_"],
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"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",
......
{
"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"],
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"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":[]
}]
}
......@@ -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",
......
......@@ -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"
}],
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"meta_name":"x_atk_density_convergence_criterion",
......
......@@ -4,9 +4,7 @@
"Metadata information for atomic data collections and ",
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"metadict_require":[{
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}],
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"meta_name":"atomic_basis_set",
"meta_type":"type-value",
......
......@@ -5,9 +5,7 @@
"x_bigdft_"],
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}
......@@ -5,9 +5,7 @@
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}],
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......
......@@ -5,9 +5,7 @@
"x_charmm_"],
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......
......@@ -3,7 +3,7 @@
"metadict_description":"Common meta info, not specific to any code",
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......
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......@@ -5,9 +5,7 @@
"x_cp2k_"],
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......
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{
"metadict_name":"cpmd_general",
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}],
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},{
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},{
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},{
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},{
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},{
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"meta_data_type":"float"
},{
"meta_name":"x_cpmd_cell_dimension",
"meta_type":"type-value",
"meta_description":"The cell dimension.",
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"meta_data_type":"string"
},{
"meta_name":"x_cpmd_cell_lattice_constant",
"meta_type":"type-value",
"meta_description":"The cell lattice constant.",
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},{
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"meta_type":"type-value",
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"meta_data_type":"string"
},{
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"meta_type":"type-value",
"meta_description":"The cell volume.",
"meta_parent_section":"x_cpmd_section_supercell",
"meta_data_type":"float"
},{
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},{
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},{
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"meta_description":"CPMD compilation date.",
"meta_parent_section":"x_cpmd_section_start_information",
"meta_data_type":"string"
},{
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"meta_type":"type-value",
"meta_description":"The mean conserved energy.",
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},{
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},{
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"meta_type":"type-value",
"meta_description":"The mean constrains energy.",
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"meta_data_type":"float",
"unit":"Hartree"
},{
"meta_name":"x_cpmd_constraints_energy_std",
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"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",
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"unit":"Hartree"
},{
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"meta_description":[
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"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",
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"meta_description":[
"The standard deviation of electron kinetic ",
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"unit":"Hartree"
},{
"meta_name":"x_cpmd_geo_opt_initialization_time",
"meta_type":"type-value",
"meta_description":"Time for initialization.",
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"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"
},{
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"meta_type":"type-value",
"meta_description":[
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"meta_data_type":"float"
},{
"meta_name":"x_cpmd_geo_opt_scf_detot",
"meta_type":"type-value",
"meta_description":[
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"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":[
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},{
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"meta_type":"type-value",
"meta_description":[
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},{
"meta_name":"x_cpmd_geo_opt_scf_nfi",
"meta_type":"type-value",
"meta_description":[
"The scf step number (NFI) within geometry optimization ",
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},{
"meta_name":"x_cpmd_geo_opt_scf_tcpu",
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"meta_description":[
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},{
"meta_name":"x_cpmd_geo_opt_step_cnstr",
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"meta_description":[
"The largest absolute component of a constraint force on the atoms ",
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"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 ",
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"meta_parent_section":"x_cpmd_section_geo_opt_step",
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},{
"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 ",
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},{
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},{
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"meta_description":[
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},{
"meta_name":"x_cpmd_geo_opt_step_gnorm",
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"meta_type":"type-value",
"meta_description":[
"The CPU time used during geometry optimization step ",
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"meta_parent_section":"x_cpmd_section_geo_opt_step",
"meta_data_type":"float",
"unit":"s"
},{
"meta_name":"x_cpmd_geo_opt_step_total_number_of_scf_steps",
"meta_type":"type-value",
"meta_description":[
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"meta_parent_section":"x_cpmd_section_geo_opt_step",
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},{
"meta_name":"x_cpmd_initialized_forces",
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"meta_description":[
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"meta_dimension":[{
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},{
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"meta_description":[
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},{
"meta_name":"x_cpmd_input_filename",
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