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nomad-lab
nomad-meta-info
Commits
0d041f48
Commit
0d041f48
authored
Jul 25, 2018
by
Mohamed, Fawzi Roberto (fawzi)
Browse files
complete conversion with renames
parent
ef69770f
Changes
126
Expand all
Hide whitespace changes
Inline
Side-by-side
meta_info/meta_dictionary/abinit.meta_dictionary.json
View file @
0d041f48
...
@@ -5,11 +5,9 @@
...
@@ -5,11 +5,9 @@
"x_abinit_"
],
"x_abinit_"
],
"metadict_version"
:
"0.1"
,
"metadict_version"
:
"0.1"
,
"metadict_require"
:[{
"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"
},{
"metadict_required_name"
:
"../common.nomadmetainfo.json"
}],
}],
"meta_info_entry"
:[{
"meta_info_entry"
:[{
"meta_name"
:
"x_abinit_atom_force"
,
"meta_name"
:
"x_abinit_atom_force"
,
...
...
meta_info/meta_dictionary/abinit_autogenerated.meta_dictionary.json
View file @
0d041f48
...
@@ -5,7 +5,7 @@
...
@@ -5,7 +5,7 @@
"parser"
],
"parser"
],
"metadict_version"
:
"0.1"
,
"metadict_version"
:
"0.1"
,
"metadict_require"
:[{
"metadict_require"
:[{
"metadict_required_name"
:
"
../
common
.nomadmetainfo.json
"
"metadict_required_name"
:
"common"
}],
}],
"meta_info_entry"
:[{
"meta_info_entry"
:[{
"meta_name"
:
"x_abinit_section_dataset"
,
"meta_name"
:
"x_abinit_section_dataset"
,
...
...
meta_info/meta_dictionary/all.meta_dictionary.json
0 → 100644
View file @
0d041f48
{
"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
View file @
0d041f48
...
@@ -5,9 +5,7 @@
...
@@ -5,9 +5,7 @@
"x_amber_"
],
"x_amber_"
],
"metadict_version"
:
"0.1"
,
"metadict_version"
:
"0.1"
,
"metadict_require"
:[{
"metadict_require"
:[{
"metadict_required_name"
:
"../meta_types.nomadmetainfo.json"
"metadict_required_name"
:
"common"
},{
"metadict_required_name"
:
"../common.nomadmetainfo.json"
}],
}],
"meta_info_entry"
:[{
"meta_info_entry"
:[{
"meta_name"
:
"x_amber_atom_positions_image_index"
,
"meta_name"
:
"x_amber_atom_positions_image_index"
,
...
...
meta_info/meta_dictionary/archive.meta_dictionary.json
0 → 100644
View file @
0d041f48
{
"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
View file @
0d041f48
...
@@ -3,9 +3,7 @@
...
@@ -3,9 +3,7 @@
"metadict_description"
:
"metainfo for the asap_parser"
,
"metadict_description"
:
"metainfo for the asap_parser"
,
"metadict_version"
:
"0.1"
,
"metadict_version"
:
"0.1"
,
"metadict_require"
:[{
"metadict_require"
:[{
"metadict_required_name"
:
"../common.nomadmetainfo.json"
"metadict_required_name"
:
"common"
},{
"metadict_required_name"
:
"../meta_types.nomadmetainfo.json"
}],
}],
"meta_info_entry"
:[{
"meta_info_entry"
:[{
"meta_name"
:
"x_asap_langevin_friction"
,
"meta_name"
:
"x_asap_langevin_friction"
,
...
...
meta_info/meta_dictionary/atk.meta_dictionary.json
View file @
0d041f48
...
@@ -3,9 +3,7 @@
...
@@ -3,9 +3,7 @@
"metadict_description"
:
"metainfo for the atk_parser"
,
"metadict_description"
:
"metainfo for the atk_parser"
,
"metadict_version"
:
"0.1"
,
"metadict_version"
:
"0.1"
,
"metadict_require"
:[{
"metadict_require"
:[{
"metadict_required_name"
:
"../common.nomadmetainfo.json"
"metadict_required_name"
:
"common"
},{
"metadict_required_name"
:
"../meta_types.nomadmetainfo.json"
}],
}],
"meta_info_entry"
:[{
"meta_info_entry"
:[{
"meta_name"
:
"x_atk_density_convergence_criterion"
,
"meta_name"
:
"x_atk_density_convergence_criterion"
,
...
...
meta_info/meta_dictionary/atomic_data.meta_dictionary.json
View file @
0d041f48
...
@@ -4,9 +4,7 @@
...
@@ -4,9 +4,7 @@
"Metadata information for atomic data collections and "
,
"Metadata information for atomic data collections and "
,
"properties."
],
"properties."
],
"metadict_version"
:
"0.1"
,
"metadict_version"
:
"0.1"
,
"metadict_require"
:[{
"metadict_require"
:[],
"metadict_required_name"
:
"../meta_types.nomadmetainfo.json"
}],
"meta_info_entry"
:[{
"meta_info_entry"
:[{
"meta_name"
:
"atomic_basis_set"
,
"meta_name"
:
"atomic_basis_set"
,
"meta_type"
:
"type-value"
,
"meta_type"
:
"type-value"
,
...
...
meta_info/meta_dictionary/big_dft.meta_dictionary.json
View file @
0d041f48
...
@@ -5,9 +5,7 @@
...
@@ -5,9 +5,7 @@
"x_bigdft_"
],
"x_bigdft_"
],
"metadict_version"
:
"0.1"
,
"metadict_version"
:
"0.1"
,
"metadict_require"
:[{
"metadict_require"
:[{
"metadict_required_name"
:
"../meta_types.nomadmetainfo.json"
"metadict_required_name"
:
"common"
},{
"metadict_required_name"
:
"../common.nomadmetainfo.json"
}],
}],
"meta_info_entry"
:[]
"meta_info_entry"
:[]
}
}
meta_info/meta_dictionary/castep.meta_dictionary.json
View file @
0d041f48
...
@@ -5,9 +5,7 @@
...
@@ -5,9 +5,7 @@
"castep_"
],
"castep_"
],
"metadict_version"
:
"0.1"
,
"metadict_version"
:
"0.1"
,
"metadict_require"
:[{
"metadict_require"
:[{
"metadict_required_name"
:
"../meta_types.nomadmetainfo.json"
"metadict_required_name"
:
"common"
},{
"metadict_required_name"
:
"../common.nomadmetainfo.json"
}],
}],
"meta_info_entry"
:[{
"meta_info_entry"
:[{
"meta_name"
:
"energy_total_scf_iteration_list"
,
"meta_name"
:
"energy_total_scf_iteration_list"
,
...
...
meta_info/meta_dictionary/charmm.meta_dictionary.json
View file @
0d041f48
...
@@ -5,9 +5,7 @@
...
@@ -5,9 +5,7 @@
"x_charmm_"
],
"x_charmm_"
],
"metadict_version"
:
"0.1"
,
"metadict_version"
:
"0.1"
,
"metadict_require"
:[{
"metadict_require"
:[{
"metadict_required_name"
:
"../meta_types.nomadmetainfo.json"
"metadict_required_name"
:
"common"
},{
"metadict_required_name"
:
"../common.nomadmetainfo.json"
}],
}],
"meta_info_entry"
:[{
"meta_info_entry"
:[{
"meta_name"
:
"number_of_atoms_per_type"
,
"meta_name"
:
"number_of_atoms_per_type"
,
...
...
meta_info/meta_dictionary/common.meta_dictionary.json
View file @
0d041f48
...
@@ -3,7 +3,7 @@
...
@@ -3,7 +3,7 @@
"metadict_description"
:
"Common meta info, not specific to any code"
,
"metadict_description"
:
"Common meta info, not specific to any code"
,
"metadict_version"
:
"0.1"
,
"metadict_version"
:
"0.1"
,
"metadict_require"
:[{
"metadict_require"
:[{
"metadict_required_name"
:
"
../
public
.nomadmetainfo.json
"
"metadict_required_name"
:
"public"
}],
}],
"meta_info_entry"
:[{
"meta_info_entry"
:[{
"meta_name"
:
"atom_charge"
,
"meta_name"
:
"atom_charge"
,
...
...
meta_info/meta_dictionary/cp2k.meta_dictionary.json
0 → 100644
View file @
0d041f48
This diff is collapsed.
Click to expand it.
meta_info/meta_dictionary/cp2k_general.meta_dictionary.json
View file @
0d041f48
...
@@ -5,9 +5,7 @@
...
@@ -5,9 +5,7 @@
"x_cp2k_"
],
"x_cp2k_"
],
"metadict_version"
:
"0.1"
,
"metadict_version"
:
"0.1"
,
"metadict_require"
:[{
"metadict_require"
:[{
"metadict_required_name"
:
"../meta_types.nomadmetainfo.json"
"metadict_required_name"
:
"common"
},{
"metadict_required_name"
:
"../common.nomadmetainfo.json"
}],
}],
"meta_info_entry"
:[{
"meta_info_entry"
:[{
"meta_name"
:
"x_cp2k_atom_forces"
,
"meta_name"
:
"x_cp2k_atom_forces"
,
...
...
meta_info/meta_dictionary/cpmd.meta_dictionary.json
0 → 100644
View file @
0d041f48
This diff is collapsed.
Click to expand it.
meta_info/meta_dictionary/cpmd_general.meta_dictionary.json
0 → 100644
View file @
0d041f48
This diff is collapsed.
Click to expand it.
meta_info/meta_dictionary/crystal.meta_dictionary.json
0 → 100644
View file @
0d041f48
This diff is collapsed.
Click to expand it.
meta_info/meta_dictionary/dftb_plus.meta_dictionary.json
0 → 100644
View file @
0d041f48
{
"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
0 → 100644
View file @
0d041f48
{
"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"
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"s"
},{
"meta_name"
:
"x_dl_poly_integrator_type"
,
"meta_type"
:
"type-value"
,
"meta_description"
:[
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,
"page."
],
"meta_parent_section"
:
"section_sampling_method"
,
"meta_abstract_types"
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],
"meta_data_type"
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"string"
},{
"meta_name"
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"x_dl_poly_md_molecular_types"
,
"meta_type"
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"type-value"
,
"meta_description"
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"Number of molecular types in topology"
,
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"x_dl_poly_md_molecule_type_id"
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"type-value"
,
"meta_description"
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"Molecule type id"
,
"meta_parent_section"
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"x_dl_poly_section_md_molecule_type"
,
"meta_data_type"
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"int"
},{
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"x_dl_poly_md_molecule_type_name"
,
"meta_type"
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"type-value"
,
"meta_description"
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"Molecule type name"
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},{
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"x_dl_poly_number_of_steps_requested"
,
"meta_type"
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"type-value"
,
"meta_description"
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"Number of requested MD integration time steps."
,
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"meta_data_type"
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},{
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"type-value"
,
"meta_description"
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"Program version date"
,
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"section_run"
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},{
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,
"meta_description"
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"Section to store molecule type information"
,
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,
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true
,
"meta_context_identifier"
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},{
"meta_name"
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,
"meta_type"
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"meta_description"
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,
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,
"meta_repeats"
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true
,
"meta_context_identifier"
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},{
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,
"meta_type"
:
"type-value"
,
"meta_description"
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"MD total step number"
,
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:
"section_method"
,
"meta_data_type"
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"int"
},{
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"x_dl_poly_step_number_equilibration"
,
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"type-value"
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"meta_description"
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"MD equilibration step number"
,
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"section_method"
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"meta_data_type"
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"int"
},{
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"x_dl_poly_system_description"
,
"meta_type"
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"type-value"
,
"meta_description"
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"Simulation run title"
,
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:
"section_run"
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"meta_data_type"
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"string"
},{
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"meta_description"
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"MD thermostat target temperature."
,
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"meta_data_type"
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"K"
},{
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"x_dl_poly_thermostat_tau"
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"type-value"
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"meta_description"
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"MD thermostat relaxation time."
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"section_sampling_method"
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"meta_abstract_types"
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"meta_data_type"
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"float"
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"meta_units"
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"s"
},{
"meta_name"
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"x_dl_poly_thermostat_temperature"
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"meta_type"
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"type-value"
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"meta_description"
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"Thermostat coupling temperature"
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:
"section_method"
,
"meta_data_type"
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"float"
}]
}
meta_info/meta_dictionary/dmol3.meta_dictionary.json
0 → 100644
View file @
0d041f48
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:
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,
"metadict_description"
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,
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],
"metadict_version"
:
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,
"metadict_require"
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"meta_info_entry"
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"dmol3_aux_density"
,
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},{
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"int"
},{
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"dmol3_basis_name"
,
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"dmol3 basis name"
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:
"dmol3 binding energy at every SCF"
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