Commit ebc9eba5 authored by Mohamed, Fawzi Roberto (fawzi)'s avatar Mohamed, Fawzi Roberto (fawzi)

Merge branch 'md_final2' with new meta info, without renames

parents fdceeb7c 5952bcba
......@@ -8,6 +8,8 @@ syntax: glob
*.old
*.pyc
*.bk
*.bk*
*.tmp
*.swp
.DS_Store
......
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{
"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":[]
}
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{
"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":[]
}]
}
{
"metadict_name":"asap",
"metadict_description":"metainfo for the asap_parser",
"metadict_version":"0.1",
"metadict_require":[{
"metadict_required_name":"common"
}],
"meta_info_entry":[{
"meta_name":"x_asap_langevin_friction",
"meta_type":"type-value",
"meta_description":"Friction coeffient used in Langevin dynamics",
"meta_parent_section":"section_sampling_method",
"meta_data_type":"float"
},{
"meta_name":"x_asap_maxstep",
"meta_type":"type-value",
"meta_description":"Maxstep in Angstrom for geometry optimization",
"meta_parent_section":"section_sampling_method",
"meta_data_type":"float"
},{
"meta_name":"x_asap_temperature",
"meta_type":"type-value",
"meta_description":"Temperature used in molecular-dynamics",
"meta_parent_section":"section_sampling_method",
"meta_data_type":"float"
},{
"meta_name":"x_asap_timestep",
"meta_type":"type-value",
"meta_description":"Timestep in molecular dynamics",
"meta_parent_section":"section_sampling_method",
"meta_data_type":"float"
}]
}
{
"metadict_name":"atk",
"metadict_description":"metainfo for the atk_parser",
"metadict_version":"0.1",
"metadict_require":[{
"metadict_required_name":"common"
}],
"meta_info_entry":[{
"meta_name":"x_atk_density_convergence_criterion",
"meta_type":"type-value",
"meta_description":[
"Density convergence criteria to break the SCF ",
"cycle"],
"meta_parent_section":"section_method",
"meta_data_type":"float"
},{
"meta_name":"x_atk_mix_old",
"meta_type":"type-value",
"meta_description":"Number of old densities in the density mixer",
"meta_parent_section":"section_method",
"meta_data_type":"int"
},{
"meta_name":"x_atk_mix_weight",
"meta_type":"type-value",
"meta_description":"Mixing weight in density mixer",
"meta_parent_section":"section_method",
"meta_data_type":"float"
},{
"meta_name":"x_atk_monkhorstpack_sampling",
"meta_type":"type-value",
"meta_description":"Monkhorstpack grid sampling",
"meta_parent_section":"section_method",
"meta_data_type":"int",
"meta_dimension":[{
"meta_dimension_fixed":3
}]
}]
}
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{
"metadict_name":"big_dft",
"metadict_description":[
"Meta info used by the BigDFT parser, all names are expected to start with ",
"x_bigdft_"],
"metadict_version":"0.1",
"metadict_require":[{
"metadict_required_name":"common"
}],
"meta_info_entry":[]
}
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{
"metadict_name":"main",
"metadict_description":"main meta info (common and meta_types)",
"metadict_version":"0.1",
"metadict_require":[{
"metadict_required_name":"common"
}],
"meta_info_entry":[]
}