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nomad-lab
nomad-meta-info
Commits
f459e98b
Commit
f459e98b
authored
Jul 26, 2018
by
Mohamed, Fawzi Roberto (fawzi)
Browse files
enact renames
parent
5aefb4f2
Changes
133
Pipelines
1
Hide whitespace changes
Inline
Side-by-side
meta_info/meta_dictionary/atomic_data.meta_dictionary.json
View file @
f459e98b
...
...
@@ -352,7 +352,7 @@
"meta_units"
:
""
,
"shortname"
:
"index_d"
},{
"meta_name"
:
"atomic_reference_
DOI
"
,
"meta_name"
:
"atomic_reference_
doi
"
,
"meta_type"
:
"type-value"
,
"meta_description"
:[
"Reference for associated atomic property "
,
...
...
meta_info/meta_dictionary/castep.meta_dictionary.json
View file @
f459e98b
...
...
@@ -249,7 +249,7 @@
"meta_name"
:
"x_castep_correction_energy"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"correlation energy"
,
"meta_parent_section"
:
"x_castep_section_
DFT_SEDC
"
,
"meta_parent_section"
:
"x_castep_section_
dft_sedc
"
,
"meta_data_type"
:
"float"
,
"meta_repeats"
:
true
},{
...
...
@@ -270,7 +270,7 @@
"meta_name"
:
"x_castep_de_atom"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"dE/atom"
,
"meta_parent_section"
:
"x_castep_section_
DFT_SEDC
"
,
"meta_parent_section"
:
"x_castep_section_
dft_sedc
"
,
"meta_data_type"
:
"float"
,
"meta_repeats"
:
true
},{
...
...
@@ -289,26 +289,26 @@
"meta_name"
:
"x_castep_dfmax_atom"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"dfmax/atom"
,
"meta_parent_section"
:
"x_castep_section_
DFT_SEDC
"
,
"meta_parent_section"
:
"x_castep_section_
dft_sedc
"
,
"meta_data_type"
:
"float"
,
"meta_repeats"
:
true
},{
"meta_name"
:
"x_castep_
DFPT
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,
"meta_name"
:
"x_castep_
dfpt
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,
"meta_type"
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"type-value"
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"meta_description"
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"Phonon DFPT solver method"
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"meta_parent_section"
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"meta_data_type"
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"string"
},{
"meta_name"
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"x_castep_disp_corrected_energy_total_
T
0"
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"meta_name"
:
"x_castep_disp_corrected_energy_total_
t
0"
,
"meta_type"
:
"type-value"
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"meta_description"
:
"dispersion corrected zero point"
,
"meta_parent_section"
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DFT_SEDC
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,
"meta_parent_section"
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"x_castep_section_
dft_sedc
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"meta_data_type"
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"float"
},{
"meta_name"
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"x_castep_disp_method_name"
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"meta_type"
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"type-value"
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"meta_description"
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"Name type"
,
"meta_parent_section"
:
"x_castep_section_van_der_
W
aals_parameters"
,
"meta_parent_section"
:
"x_castep_section_van_der_
w
aals_parameters"
,
"meta_data_type"
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"string"
},{
"meta_name"
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"x_castep_elec_methd"
,
...
...
@@ -350,7 +350,7 @@
"meta_name"
:
"x_castep_frame_energy_free"
,
"meta_type"
:
"type-value"
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"meta_description"
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"energy_free"
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"meta_parent_section"
:
"x_castep_section_
SCF
_iteration_frame"
,
"meta_parent_section"
:
"x_castep_section_
scf
_iteration_frame"
,
"meta_data_type"
:
"float"
},{
"meta_name"
:
"x_castep_frame_energy_tolerance"
,
...
...
@@ -359,10 +359,10 @@
"meta_parent_section"
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"section_sampling_method"
,
"meta_data_type"
:
"float"
},{
"meta_name"
:
"x_castep_frame_energy_total_
T
0"
,
"meta_name"
:
"x_castep_frame_energy_total_
t
0"
,
"meta_type"
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"type-value"
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"meta_description"
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"energy_free_corrected_for_finite_basis"
,
"meta_parent_section"
:
"x_castep_section_
SCF
_iteration_frame"
,
"meta_parent_section"
:
"x_castep_section_
scf
_iteration_frame"
,
"meta_data_type"
:
"float"
},{
"meta_name"
:
"x_castep_frame_pressure"
,
...
...
@@ -374,7 +374,7 @@
"meta_name"
:
"x_castep_frame_time"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"CASTEP_store_t_md_frame"
,
"meta_parent_section"
:
"x_castep_section_
SCF
_iteration_frame"
,
"meta_parent_section"
:
"x_castep_section_
scf
_iteration_frame"
,
"meta_data_type"
:
"float"
},{
"meta_name"
:
"x_castep_frame_time_0"
,
...
...
@@ -386,7 +386,7 @@
"meta_name"
:
"x_castep_frame_time_scf_iteration_wall_end"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"energy_frame_wall_end_time"
,
"meta_parent_section"
:
"x_castep_section_
SCF
_iteration_frame"
,
"meta_parent_section"
:
"x_castep_section_
scf
_iteration_frame"
,
"meta_data_type"
:
"string"
},{
"meta_name"
:
"x_castep_frequency"
,
...
...
@@ -719,40 +719,40 @@
"meta_dimension_symbolic"
:
"number_of_atoms"
}]
},{
"meta_name"
:
"x_castep_
P
arameter_d"
,
"meta_name"
:
"x_castep_
p
arameter_d"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"Parameter for dispersion method G06"
,
"meta_parent_section"
:
"x_castep_section_van_der_
W
aals_parameters"
,
"meta_parent_section"
:
"x_castep_section_van_der_
w
aals_parameters"
,
"meta_data_type"
:
"float"
},{
"meta_name"
:
"x_castep_
P
arameter_
LAMBDA
"
,
"meta_name"
:
"x_castep_
p
arameter_
lambda
"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"Parameter for dispersion method OBS"
,
"meta_parent_section"
:
"x_castep_section_van_der_
W
aals_parameters"
,
"meta_parent_section"
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"x_castep_section_van_der_
w
aals_parameters"
,
"meta_data_type"
:
"float"
},{
"meta_name"
:
"x_castep_
P
arameter_n"
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"meta_name"
:
"x_castep_
p
arameter_n"
,
"meta_type"
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"type-value"
,
"meta_description"
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"Parameter for dispersion method OBS"
,
"meta_parent_section"
:
"x_castep_section_van_der_
W
aals_parameters"
,
"meta_parent_section"
:
"x_castep_section_van_der_
w
aals_parameters"
,
"meta_data_type"
:
"float"
},{
"meta_name"
:
"x_castep_
P
arameter_s6"
,
"meta_name"
:
"x_castep_
p
arameter_s6"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"Parameter for dispersion method G06"
,
"meta_parent_section"
:
"x_castep_section_van_der_
W
aals_parameters"
,
"meta_parent_section"
:
"x_castep_section_van_der_
w
aals_parameters"
,
"meta_data_type"
:
"float"
},{
"meta_name"
:
"x_castep_
P
arameter_s
R
"
,
"meta_name"
:
"x_castep_
p
arameter_s
r
"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"Parameter for dispersion method TS"
,
"meta_parent_section"
:
"x_castep_section_van_der_
W
aals_parameters"
,
"meta_parent_section"
:
"x_castep_section_van_der_
w
aals_parameters"
,
"meta_data_type"
:
"float"
},{
"meta_name"
:
"x_castep_
PBC
_image_inter_corr"
,
"meta_name"
:
"x_castep_
pbc
_image_inter_corr"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"PBC image interaction corr."
,
"meta_parent_section"
:
"x_castep_section_
DFT_SEDC
"
,
"meta_parent_section"
:
"x_castep_section_
dft_sedc
"
,
"meta_data_type"
:
"float"
},{
"meta_name"
:
"x_castep_phonon_cycles"
,
...
...
@@ -842,16 +842,16 @@
"meta_parent_section"
:
"x_castep_section_relativity_treatment"
,
"meta_data_type"
:
"string"
},{
"meta_name"
:
"x_castep_
SCF
_frame_energy"
,
"meta_name"
:
"x_castep_
scf
_frame_energy"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"energy_frame_iterations"
,
"meta_parent_section"
:
"x_castep_section_
SCF
_iteration_frame"
,
"meta_parent_section"
:
"x_castep_section_
scf
_iteration_frame"
,
"meta_data_type"
:
"string"
},{
"meta_name"
:
"x_castep_
SCF
_frame_energy_gain"
,
"meta_name"
:
"x_castep_
scf
_frame_energy_gain"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"energy_frame_iterations_gain"
,
"meta_parent_section"
:
"x_castep_section_
SCF
_iteration_frame"
,
"meta_parent_section"
:
"x_castep_section_
scf
_iteration_frame"
,
"meta_data_type"
:
"string"
},{
"meta_name"
:
"x_castep_scf_ts_iteration_energy"
,
...
...
@@ -866,7 +866,7 @@
"meta_parent_section"
:
"x_castep_section_ts_scf_iteration"
,
"meta_data_type"
:
"float"
},{
"meta_name"
:
"x_castep_scf_ts_
T
0"
,
"meta_name"
:
"x_castep_scf_ts_
t
0"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"SCF_ts_energy T0 free"
,
"meta_parent_section"
:
"x_castep_section_ts_scf"
,
...
...
@@ -953,7 +953,7 @@
"meta_repeats"
:
true
,
"meta_context_identifier"
:[]
},{
"meta_name"
:
"x_castep_section_
DFT_SEDC
"
,
"meta_name"
:
"x_castep_section_
dft_sedc
"
,
"meta_type"
:
"type-section"
,
"meta_description"
:
"-"
,
"meta_parent_section"
:
"section_single_configuration_calculation"
,
...
...
@@ -1079,7 +1079,7 @@
"meta_repeats"
:
true
,
"meta_context_identifier"
:[]
},{
"meta_name"
:
"x_castep_section_
SCF
_iteration_frame"
,
"meta_name"
:
"x_castep_section_
scf
_iteration_frame"
,
"meta_type"
:
"type-section"
,
"meta_description"
:
"-"
,
"meta_parent_section"
:
"section_run"
,
...
...
@@ -1198,7 +1198,7 @@
"meta_repeats"
:
true
,
"meta_context_identifier"
:[]
},{
"meta_name"
:
"x_castep_section_van_der_
W
aals_parameters"
,
"meta_name"
:
"x_castep_section_van_der_
w
aals_parameters"
,
"meta_type"
:
"type-section"
,
"meta_description"
:
"-"
,
"meta_parent_section"
:
"section_run"
,
...
...
@@ -1215,7 +1215,7 @@
"meta_name"
:
"x_castep_shell"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"shell"
,
"meta_parent_section"
:
"x_castep_section_
DFT_SEDC
"
,
"meta_parent_section"
:
"x_castep_section_
dft_sedc
"
,
"meta_data_type"
:
"int"
,
"meta_repeats"
:
true
},{
...
...
@@ -1434,7 +1434,7 @@
"meta_name"
:
"x_castep_structure_energy_corr"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"structure energy correction"
,
"meta_parent_section"
:
"x_castep_section_
DFT_SEDC
"
,
"meta_parent_section"
:
"x_castep_section_
dft_sedc
"
,
"meta_data_type"
:
"float"
},{
"meta_name"
:
"x_castep_tddft_approximation"
,
...
...
@@ -1554,7 +1554,7 @@
"meta_name"
:
"x_castep_total_dispersion_corrected_free_energy"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"total_dispersion_corrected_free_energy"
,
"meta_parent_section"
:
"x_castep_section_
DFT_SEDC
"
,
"meta_parent_section"
:
"x_castep_section_
dft_sedc
"
,
"meta_data_type"
:
"float"
},{
"meta_name"
:
"x_castep_total_energy_corrected_for_finite_basis"
,
...
...
@@ -1572,13 +1572,13 @@
"meta_name"
:
"x_castep_total_energy_correction"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"total energy correction"
,
"meta_parent_section"
:
"x_castep_section_
DFT_SEDC
"
,
"meta_parent_section"
:
"x_castep_section_
dft_sedc
"
,
"meta_data_type"
:
"float"
},{
"meta_name"
:
"x_castep_total_fmax_correction"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"correction F max ev/A"
,
"meta_parent_section"
:
"x_castep_section_
DFT_SEDC
"
,
"meta_parent_section"
:
"x_castep_section_
dft_sedc
"
,
"meta_data_type"
:
"float"
},{
"meta_name"
:
"x_castep_total_orbital"
,
...
...
meta_info/meta_dictionary/common.meta_dictionary.json
View file @
f459e98b
...
...
@@ -184,7 +184,7 @@
"meta_parent_section"
:
"section_dft_plus_u_orbital"
,
"meta_data_type"
:
"int"
},{
"meta_name"
:
"dft_plus_u_orbital_
J
"
,
"meta_name"
:
"dft_plus_u_orbital_
j
"
,
"meta_type"
:
"type-value"
,
"meta_description"
:[
"DFT+U-orbital setting: value J (exchange "
,
...
...
@@ -202,7 +202,7 @@
"meta_parent_section"
:
"section_dft_plus_u_orbital"
,
"meta_data_type"
:
"string"
},{
"meta_name"
:
"dft_plus_u_orbital_
U
"
,
"meta_name"
:
"dft_plus_u_orbital_
u
"
,
"meta_type"
:
"type-value"
,
"meta_description"
:[
"DFT+U-orbital setting: value U (on-site Coulomb "
,
...
...
@@ -212,7 +212,7 @@
"energy_value"
],
"meta_data_type"
:
"float"
},{
"meta_name"
:
"dft_plus_u_orbital_
U
_effective"
,
"meta_name"
:
"dft_plus_u_orbital_
u
_effective"
,
"meta_type"
:
"type-value"
,
"meta_description"
:[
"DFT+U-orbital setting: value U_{effective} (U-J), if implementation uses "
,
...
...
@@ -232,7 +232,7 @@
"meta_parent_section"
:
"section_method"
,
"meta_data_type"
:
"string"
},{
"meta_name"
:
"energy_
C
_m
GGA
"
,
"meta_name"
:
"energy_
c
_m
gga
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,
"meta_type"
:
"type-value"
,
"meta_description"
:[
"Component of the correlation (C) energy at the GGA (or MetaGGA) level using the "
,
...
...
@@ -240,7 +240,7 @@
"not scaled due to exact-exchange mixing)."
],
"meta_parent_section"
:
"section_single_configuration_calculation"
,
"meta_abstract_types"
:[
"energy_type_
C
"
],
"energy_type_
c
"
],
"meta_data_type"
:
"float"
,
"meta_units"
:
"J"
},{
...
...
@@ -334,7 +334,7 @@
}],
"meta_units"
:
"J"
},{
"meta_name"
:
"energy_
X
_m
GGA
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,
"meta_name"
:
"energy_
x
_m
gga
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,
"meta_type"
:
"type-value"
,
"meta_description"
:[
"Component of the exchange (X) energy at the GGA (or MetaGGA) level using the "
,
...
...
@@ -342,11 +342,11 @@
"not scaled due to exact-exchange mixing)."
],
"meta_parent_section"
:
"section_single_configuration_calculation"
,
"meta_abstract_types"
:[
"energy_type_
X
"
],
"energy_type_
x
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],
"meta_data_type"
:
"float"
,
"meta_units"
:
"J"
},{
"meta_name"
:
"energy_
X
_m
GGA
_scaled"
,
"meta_name"
:
"energy_
x
_m
gga
_scaled"
,
"meta_type"
:
"type-value"
,
"meta_description"
:[
"Component of the exchange (X) energy at the GGA (or MetaGGA) level, using the "
,
...
...
@@ -565,7 +565,7 @@
"meta_dimension_symbolic"
:
"number_of_eigenvalues"
}]
},{
"meta_name"
:
"gw_screened_
C
oulomb"
,
"meta_name"
:
"gw_screened_
c
oulomb"
,
"meta_type"
:
"type-value"
,
"meta_description"
:[
"Model used to calculate the dinamically-screened Coulomb potential: 'rpa' - "
,
...
...
@@ -659,7 +659,7 @@
"meta_type"
:
"type-value"
,
"meta_description"
:[
"Exchange-correlation functional of the ground-state calculation. See "
,
"
XC
_functional list at https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wiki"
,
"
xc
_functional list at https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wiki"
,
"s/metainfo/XC-functional"
],
"meta_parent_section"
:
"section_method"
,
"meta_data_type"
:
"string"
...
...
@@ -1236,7 +1236,7 @@
"meta_data_type"
:
"reference"
,
"meta_referenced_section"
:
"section_topology"
},{
"meta_name"
:
"soap_angular_basis_
L
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,
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:
"soap_angular_basis_
l
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"meta_type"
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"type-value"
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"meta_description"
:
"angular basis L"
,
"meta_parent_section"
:
"section_soap"
,
...
...
meta_info/meta_dictionary/cp2k_general.meta_dictionary.json
View file @
f459e98b
...
...
@@ -245,13 +245,13 @@
"meta_name"
:
"x_cp2k_energy_total_scf_iteration"
,
"meta_type"
:
"type-value"
,
"meta_description"
:[
"Total electronic energy calculated with
XC
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...
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...
@@ -1292,7 +1292,7 @@
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@@ -1302,7 +1302,7 @@
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...
@@ -1310,7 +1310,7 @@
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@@ -1318,7 +1318,7 @@
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meta_info/meta_dictionary/cpmd_general.meta_dictionary.json
View file @
f459e98b
...
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meta_info/meta_dictionary/dftb_plus.meta_dictionary.json
View file @
f459e98b
...
...
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meta_info/meta_dictionary/elastic.meta_dictionary.json
View file @
f459e98b
...
...
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