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nomad-lab
nomad-meta-info
Commits
0d041f48
Commit
0d041f48
authored
Jul 25, 2018
by
Mohamed, Fawzi Roberto (fawzi)
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complete conversion with renames
parent
ef69770f
Changes
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126 changed files
with
132064 additions
and
17756 deletions
+132064
-17756
meta_info/meta_dictionary/abinit.meta_dictionary.json
meta_info/meta_dictionary/abinit.meta_dictionary.json
+2
-4
meta_info/meta_dictionary/abinit_autogenerated.meta_dictionary.json
...meta_dictionary/abinit_autogenerated.meta_dictionary.json
+1
-1
meta_info/meta_dictionary/all.meta_dictionary.json
meta_info/meta_dictionary/all.meta_dictionary.json
+97
-0
meta_info/meta_dictionary/amber.meta_dictionary.json
meta_info/meta_dictionary/amber.meta_dictionary.json
+1
-3
meta_info/meta_dictionary/archive.meta_dictionary.json
meta_info/meta_dictionary/archive.meta_dictionary.json
+25
-0
meta_info/meta_dictionary/asap.meta_dictionary.json
meta_info/meta_dictionary/asap.meta_dictionary.json
+1
-3
meta_info/meta_dictionary/atk.meta_dictionary.json
meta_info/meta_dictionary/atk.meta_dictionary.json
+1
-3
meta_info/meta_dictionary/atomic_data.meta_dictionary.json
meta_info/meta_dictionary/atomic_data.meta_dictionary.json
+1
-3
meta_info/meta_dictionary/big_dft.meta_dictionary.json
meta_info/meta_dictionary/big_dft.meta_dictionary.json
+1
-3
meta_info/meta_dictionary/castep.meta_dictionary.json
meta_info/meta_dictionary/castep.meta_dictionary.json
+1
-3
meta_info/meta_dictionary/charmm.meta_dictionary.json
meta_info/meta_dictionary/charmm.meta_dictionary.json
+1
-3
meta_info/meta_dictionary/common.meta_dictionary.json
meta_info/meta_dictionary/common.meta_dictionary.json
+1
-1
meta_info/meta_dictionary/cp2k.meta_dictionary.json
meta_info/meta_dictionary/cp2k.meta_dictionary.json
+47903
-0
meta_info/meta_dictionary/cp2k_general.meta_dictionary.json
meta_info/meta_dictionary/cp2k_general.meta_dictionary.json
+1
-3
meta_info/meta_dictionary/cpmd.meta_dictionary.json
meta_info/meta_dictionary/cpmd.meta_dictionary.json
+8182
-0
meta_info/meta_dictionary/cpmd_general.meta_dictionary.json
meta_info/meta_dictionary/cpmd_general.meta_dictionary.json
+749
-0
meta_info/meta_dictionary/crystal.meta_dictionary.json
meta_info/meta_dictionary/crystal.meta_dictionary.json
+5053
-0
meta_info/meta_dictionary/dftb_plus.meta_dictionary.json
meta_info/meta_dictionary/dftb_plus.meta_dictionary.json
+111
-0
meta_info/meta_dictionary/dl_poly.meta_dictionary.json
meta_info/meta_dictionary/dl_poly.meta_dictionary.json
+136
-0
meta_info/meta_dictionary/dmol3.meta_dictionary.json
meta_info/meta_dictionary/dmol3.meta_dictionary.json
+364
-0
meta_info/meta_dictionary/elastic.meta_dictionary.json
meta_info/meta_dictionary/elastic.meta_dictionary.json
+456
-0
meta_info/meta_dictionary/elk.meta_dictionary.json
meta_info/meta_dictionary/elk.meta_dictionary.json
+633
-0
meta_info/meta_dictionary/exciting.meta_dictionary.json
meta_info/meta_dictionary/exciting.meta_dictionary.json
+1612
-0
meta_info/meta_dictionary/fhi_aims.meta_dictionary.json
meta_info/meta_dictionary/fhi_aims.meta_dictionary.json
+1
-3
meta_info/meta_dictionary/fleur.meta_dictionary.json
meta_info/meta_dictionary/fleur.meta_dictionary.json
+434
-0
meta_info/meta_dictionary/fplo.meta_dictionary.json
meta_info/meta_dictionary/fplo.meta_dictionary.json
+158
-0
meta_info/meta_dictionary/fplo_input_autogenerated.meta_dictionary.json
..._dictionary/fplo_input_autogenerated.meta_dictionary.json
+1879
-0
meta_info/meta_dictionary/fplo_temporaries.meta_dictionary.json
...nfo/meta_dictionary/fplo_temporaries.meta_dictionary.json
+261
-0
meta_info/meta_dictionary/gamess.meta_dictionary.json
meta_info/meta_dictionary/gamess.meta_dictionary.json
+659
-0
meta_info/meta_dictionary/gaussian.meta_dictionary.json
meta_info/meta_dictionary/gaussian.meta_dictionary.json
+1460
-0
meta_info/meta_dictionary/gpaw.meta_dictionary.json
meta_info/meta_dictionary/gpaw.meta_dictionary.json
+166
-0
meta_info/meta_dictionary/gromacs.meta_dictionary.json
meta_info/meta_dictionary/gromacs.meta_dictionary.json
+2161
-0
meta_info/meta_dictionary/gromos.meta_dictionary.json
meta_info/meta_dictionary/gromos.meta_dictionary.json
+2150
-0
meta_info/meta_dictionary/gulp.meta_dictionary.json
meta_info/meta_dictionary/gulp.meta_dictionary.json
+485
-0
meta_info/meta_dictionary/lammps.meta_dictionary.json
meta_info/meta_dictionary/lammps.meta_dictionary.json
+404
-0
meta_info/meta_dictionary/lib_atoms.meta_dictionary.json
meta_info/meta_dictionary/lib_atoms.meta_dictionary.json
+183
-0
meta_info/meta_dictionary/main.meta_dictionary.json
meta_info/meta_dictionary/main.meta_dictionary.json
+9
-0
meta_info/meta_dictionary/molcas.meta_dictionary.json
meta_info/meta_dictionary/molcas.meta_dictionary.json
+93
-0
meta_info/meta_dictionary/mopac.meta_dictionary.json
meta_info/meta_dictionary/mopac.meta_dictionary.json
+27
-0
meta_info/meta_dictionary/namd.meta_dictionary.json
meta_info/meta_dictionary/namd.meta_dictionary.json
+1740
-0
meta_info/meta_dictionary/nwchem.meta_dictionary.json
meta_info/meta_dictionary/nwchem.meta_dictionary.json
+373
-0
meta_info/meta_dictionary/octopus.meta_dictionary.json
meta_info/meta_dictionary/octopus.meta_dictionary.json
+31
-0
meta_info/meta_dictionary/octopus_autogenerated.meta_dictionary.json
...eta_dictionary/octopus_autogenerated.meta_dictionary.json
+11781
-0
meta_info/meta_dictionary/onetep.meta_dictionary.json
meta_info/meta_dictionary/onetep.meta_dictionary.json
+2724
-0
meta_info/meta_dictionary/orca.meta_dictionary.json
meta_info/meta_dictionary/orca.meta_dictionary.json
+1513
-0
meta_info/meta_dictionary/phonopy.meta_dictionary.json
meta_info/meta_dictionary/phonopy.meta_dictionary.json
+45
-0
meta_info/meta_dictionary/qbox.meta_dictionary.json
meta_info/meta_dictionary/qbox.meta_dictionary.json
+340
-0
meta_info/meta_dictionary/quantum_espresso.meta_dictionary.json
...nfo/meta_dictionary/quantum_espresso.meta_dictionary.json
+2955
-0
meta_info/meta_dictionary/quasi_harmonic_properties.meta_dictionary.json
...dictionary/quasi_harmonic_properties.meta_dictionary.json
+73
-0
meta_info/meta_dictionary/repository.meta_dictionary.json
meta_info/meta_dictionary/repository.meta_dictionary.json
+497
-0
meta_info/meta_dictionary/sample_parser.meta_dictionary.json
meta_info/meta_dictionary/sample_parser.meta_dictionary.json
+9
-0
meta_info/meta_dictionary/siesta.meta_dictionary.json
meta_info/meta_dictionary/siesta.meta_dictionary.json
+63
-0
meta_info/meta_dictionary/siesta_autogenerated.meta_dictionary.json
...meta_dictionary/siesta_autogenerated.meta_dictionary.json
+2958
-0
meta_info/meta_dictionary/smeagol.meta_dictionary.json
meta_info/meta_dictionary/smeagol.meta_dictionary.json
+11
-0
meta_info/meta_dictionary/stats.meta_dictionary.json
meta_info/meta_dictionary/stats.meta_dictionary.json
+192
-0
meta_info/meta_dictionary/summary.meta_dictionary.json
meta_info/meta_dictionary/summary.meta_dictionary.json
+23
-0
meta_info/meta_dictionary/tinker.meta_dictionary.json
meta_info/meta_dictionary/tinker.meta_dictionary.json
+1595
-0
meta_info/meta_dictionary/turbomole.meta_dictionary.json
meta_info/meta_dictionary/turbomole.meta_dictionary.json
+659
-0
meta_info/meta_dictionary/vasp.meta_dictionary.json
meta_info/meta_dictionary/vasp.meta_dictionary.json
+1529
-0
meta_info/meta_dictionary/wien2k.meta_dictionary.json
meta_info/meta_dictionary/wien2k.meta_dictionary.json
+734
-0
meta_info/nomad_meta_info/abinit.nomadmetainfo.json
meta_info/nomad_meta_info/abinit.nomadmetainfo.json
+0
-2
meta_info/nomad_meta_info/all.nomadmetainfo.json
meta_info/nomad_meta_info/all.nomadmetainfo.json
+0
-2
meta_info/nomad_meta_info/amber.nomadmetainfo.json
meta_info/nomad_meta_info/amber.nomadmetainfo.json
+0
-2
meta_info/nomad_meta_info/asap.nomadmetainfo.json
meta_info/nomad_meta_info/asap.nomadmetainfo.json
+0
-2
meta_info/nomad_meta_info/atk.nomadmetainfo.json
meta_info/nomad_meta_info/atk.nomadmetainfo.json
+0
-2
meta_info/nomad_meta_info/atomic_data.nomadmetainfo.json
meta_info/nomad_meta_info/atomic_data.nomadmetainfo.json
+0
-3
meta_info/nomad_meta_info/big_dft.nomadmetainfo.json
meta_info/nomad_meta_info/big_dft.nomadmetainfo.json
+0
-2
meta_info/nomad_meta_info/castep.nomadmetainfo.json
meta_info/nomad_meta_info/castep.nomadmetainfo.json
+0
-2
meta_info/nomad_meta_info/charmm.nomadmetainfo.json
meta_info/nomad_meta_info/charmm.nomadmetainfo.json
+0
-2
meta_info/nomad_meta_info/cp2k.nomadmetainfo.json
meta_info/nomad_meta_info/cp2k.nomadmetainfo.json
+11851
-11851
meta_info/nomad_meta_info/cp2k_general.nomadmetainfo.json
meta_info/nomad_meta_info/cp2k_general.nomadmetainfo.json
+0
-2
meta_info/nomad_meta_info/cpmd.nomadmetainfo.json
meta_info/nomad_meta_info/cpmd.nomadmetainfo.json
+1921
-1921
meta_info/nomad_meta_info/cpmd_general.nomadmetainfo.json
meta_info/nomad_meta_info/cpmd_general.nomadmetainfo.json
+6
-8
meta_info/nomad_meta_info/crystal.nomadmetainfo.json
meta_info/nomad_meta_info/crystal.nomadmetainfo.json
+0
-2
meta_info/nomad_meta_info/dftb_plus.nomadmetainfo.json
meta_info/nomad_meta_info/dftb_plus.nomadmetainfo.json
+6
-8
meta_info/nomad_meta_info/dl_poly.nomadmetainfo.json
meta_info/nomad_meta_info/dl_poly.nomadmetainfo.json
+0
-2
meta_info/nomad_meta_info/dmol3.nomadmetainfo.json
meta_info/nomad_meta_info/dmol3.nomadmetainfo.json
+0
-2
meta_info/nomad_meta_info/elastic.nomadmetainfo.json
meta_info/nomad_meta_info/elastic.nomadmetainfo.json
+18
-20
meta_info/nomad_meta_info/elk.nomadmetainfo.json
meta_info/nomad_meta_info/elk.nomadmetainfo.json
+0
-2
meta_info/nomad_meta_info/exciting.nomadmetainfo.json
meta_info/nomad_meta_info/exciting.nomadmetainfo.json
+25
-27
meta_info/nomad_meta_info/fhi_aims.nomadmetainfo.json
meta_info/nomad_meta_info/fhi_aims.nomadmetainfo.json
+0
-2
meta_info/nomad_meta_info/fleur.nomadmetainfo.json
meta_info/nomad_meta_info/fleur.nomadmetainfo.json
+6
-8
meta_info/nomad_meta_info/fplo.input.autogenerated.nomadmetainfo.json
...mad_meta_info/fplo.input.autogenerated.nomadmetainfo.json
+0
-1512
meta_info/nomad_meta_info/fplo.nomadmetainfo.json
meta_info/nomad_meta_info/fplo.nomadmetainfo.json
+6
-8
meta_info/nomad_meta_info/fplo_input_autogenerated.nomadmetainfo.json
...mad_meta_info/fplo_input_autogenerated.nomadmetainfo.json
+1512
-0
meta_info/nomad_meta_info/fplo_temporaries.nomadmetainfo.json
..._info/nomad_meta_info/fplo_temporaries.nomadmetainfo.json
+6
-8
meta_info/nomad_meta_info/gamess.nomadmetainfo.json
meta_info/nomad_meta_info/gamess.nomadmetainfo.json
+3
-5
meta_info/nomad_meta_info/gaussian.nomadmetainfo.json
meta_info/nomad_meta_info/gaussian.nomadmetainfo.json
+8
-14
meta_info/nomad_meta_info/gpaw.nomadmetainfo.json
meta_info/nomad_meta_info/gpaw.nomadmetainfo.json
+4
-7
meta_info/nomad_meta_info/gromacs.nomadmetainfo.json
meta_info/nomad_meta_info/gromacs.nomadmetainfo.json
+1
-7
meta_info/nomad_meta_info/gromos.nomadmetainfo.json
meta_info/nomad_meta_info/gromos.nomadmetainfo.json
+1
-7
meta_info/nomad_meta_info/gulp.nomadmetainfo.json
meta_info/nomad_meta_info/gulp.nomadmetainfo.json
+0
-2
meta_info/nomad_meta_info/lammps.nomadmetainfo.json
meta_info/nomad_meta_info/lammps.nomadmetainfo.json
+0
-2
meta_info/nomad_meta_info/lib_atoms.nomadmetainfo.json
meta_info/nomad_meta_info/lib_atoms.nomadmetainfo.json
+21
-24
meta_info/nomad_meta_info/main.nomadmetainfo.json
meta_info/nomad_meta_info/main.nomadmetainfo.json
+0
-2
meta_info/nomad_meta_info/meta_types.nomadmetainfo.json
meta_info/nomad_meta_info/meta_types.nomadmetainfo.json
+0
-45
meta_info/nomad_meta_info/molcas.nomadmetainfo.json
meta_info/nomad_meta_info/molcas.nomadmetainfo.json
+0
-2
meta_info/nomad_meta_info/mopac.nomadmetainfo.json
meta_info/nomad_meta_info/mopac.nomadmetainfo.json
+0
-2
meta_info/nomad_meta_info/namd.nomadmetainfo.json
meta_info/nomad_meta_info/namd.nomadmetainfo.json
+1
-7
meta_info/nomad_meta_info/nomad_base.nomadmetainfo.json
meta_info/nomad_meta_info/nomad_base.nomadmetainfo.json
+0
-267
meta_info/nomad_meta_info/nwchem.nomadmetainfo.json
meta_info/nomad_meta_info/nwchem.nomadmetainfo.json
+2
-4
meta_info/nomad_meta_info/octopus.nomadmetainfo.json
meta_info/nomad_meta_info/octopus.nomadmetainfo.json
+1
-3
meta_info/nomad_meta_info/octopus_autogenerated.nomadmetainfo.json
.../nomad_meta_info/octopus_autogenerated.nomadmetainfo.json
+1172
-1172
meta_info/nomad_meta_info/onetep.nomadmetainfo.json
meta_info/nomad_meta_info/onetep.nomadmetainfo.json
+26
-29
meta_info/nomad_meta_info/orca.nomadmetainfo.json
meta_info/nomad_meta_info/orca.nomadmetainfo.json
+5
-5
meta_info/nomad_meta_info/qbox.nomadmetainfo.json
meta_info/nomad_meta_info/qbox.nomadmetainfo.json
+9
-11
meta_info/nomad_meta_info/quantum_espresso.nomadmetainfo.json
..._info/nomad_meta_info/quantum_espresso.nomadmetainfo.json
+19
-21
meta_info/nomad_meta_info/quasi_harmonic_properties.nomadmetainfo.json
...ad_meta_info/quasi_harmonic_properties.nomadmetainfo.json
+1
-1
meta_info/nomad_meta_info/sample_parser.nomadmetainfo.json
meta_info/nomad_meta_info/sample_parser.nomadmetainfo.json
+0
-2
meta_info/nomad_meta_info/siesta.nomadmetainfo.json
meta_info/nomad_meta_info/siesta.nomadmetainfo.json
+1
-3
meta_info/nomad_meta_info/siesta_autogenerated.nomadmetainfo.json
...o/nomad_meta_info/siesta_autogenerated.nomadmetainfo.json
+362
-362
meta_info/nomad_meta_info/smeagol.nomadmetainfo.json
meta_info/nomad_meta_info/smeagol.nomadmetainfo.json
+0
-2
meta_info/nomad_meta_info/stats.nomadmetainfo.json
meta_info/nomad_meta_info/stats.nomadmetainfo.json
+0
-2
meta_info/nomad_meta_info/summary.nomadmetainfo.json
meta_info/nomad_meta_info/summary.nomadmetainfo.json
+1
-3
meta_info/nomad_meta_info/tinker.nomadmetainfo.json
meta_info/nomad_meta_info/tinker.nomadmetainfo.json
+0
-6
meta_info/nomad_meta_info/turbomole.nomadmetainfo.json
meta_info/nomad_meta_info/turbomole.nomadmetainfo.json
+50
-52
meta_info/nomad_meta_info/vasp.nomadmetainfo.json
meta_info/nomad_meta_info/vasp.nomadmetainfo.json
+217
-230
meta_info/nomad_meta_info/wien2k.nomadmetainfo.json
meta_info/nomad_meta_info/wien2k.nomadmetainfo.json
+9
-11
meta_info_exploded/common.meta_dictionary/_.meta_dictionary.json
...fo_exploded/common.meta_dictionary/_.meta_dictionary.json
+1
-1
renames/cp2k.renames
renames/cp2k.renames
+5932
-0
renames/cpmd.renames
renames/cpmd.renames
+969
-0
renames/fplo_input_autogenerated.renames
renames/fplo_input_autogenerated.renames
+292
-0
renames/octopus_autogenerated.renames
renames/octopus_autogenerated.renames
+1172
-0
renames/renamer.py
renames/renamer.py
+30
-8
renames/renames.txt
renames/renames.txt
+327
-0
renames/siesta_autogenerated.renames
renames/siesta_autogenerated.renames
+362
-0
No files found.
meta_info/meta_dictionary/abinit.meta_dictionary.json
View file @
0d041f48
...
...
@@ -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
View file @
0d041f48
...
...
@@ -5,7 +5,7 @@
"parser"
],
"metadict_version"
:
"0.1"
,
"metadict_require"
:[{
"metadict_required_name"
:
"
../common.nomadmetainfo.js
on"
"metadict_required_name"
:
"
comm
on"
}],
"meta_info_entry"
:[{
"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
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@@ -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"
,
...
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meta_info/meta_dictionary/archive.meta_dictionary.json
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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"
:[]
}]
}
meta_info/meta_dictionary/asap.meta_dictionary.json
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@@ -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
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@@ -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
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@@ -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
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@@ -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
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@@ -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
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@@ -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
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@@ -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.meta_dictionary.json
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meta_info/meta_dictionary/cp2k_general.meta_dictionary.json
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@@ -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"
,
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meta_info/meta_dictionary/cpmd.meta_dictionary.json
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meta_info/meta_dictionary/cpmd_general.meta_dictionary.json
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meta_info/meta_dictionary/crystal.meta_dictionary.json
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meta_info/meta_dictionary/dftb_plus.meta_dictionary.json
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{
"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
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{
"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"
:[{
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:
"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
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{
"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"
:
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