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nomad-lab
nomad-meta-info
Commits
0308b462
Commit
0308b462
authored
Apr 10, 2018
by
Berk Onat
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Arranging meta info of parser-tinker for restricted_uri info.
parent
3d83af23
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-34
meta_info/nomad_meta_info/tinker.nomadmetainfo.json
meta_info/nomad_meta_info/tinker.nomadmetainfo.json
+124
-34
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meta_info/nomad_meta_info/tinker.nomadmetainfo.json
View file @
0308b462
...
...
@@ -586,7 +586,7 @@
]
},
{
"description"
:
"tinker running environment and control parameters."
,
"name"
:
"x_tinker_inout_control_
steps_per_cycle
"
,
"name"
:
"x_tinker_inout_control_
polar_eps
"
,
"dtypeStr"
:
"C"
,
"shape"
:
[],
"superNames"
:
[
...
...
@@ -622,7 +622,7 @@
]
},
{
"description"
:
"tinker running environment and control parameters."
,
"name"
:
"x_tinker_inout_control_
verlet_
integrator"
,
"name"
:
"x_tinker_inout_control_integrator"
,
"dtypeStr"
:
"C"
,
"shape"
:
[],
"superNames"
:
[
...
...
@@ -631,7 +631,7 @@
]
},
{
"description"
:
"tinker running environment and control parameters."
,
"name"
:
"x_tinker_inout_control_
topology_type
"
,
"name"
:
"x_tinker_inout_control_
parameters
"
,
"dtypeStr"
:
"C"
,
"shape"
:
[],
"superNames"
:
[
...
...
@@ -640,8 +640,8 @@
]
},
{
"description"
:
"tinker running environment and control parameters."
,
"name"
:
"x_tinker_inout_control_
resnam
e"
,
"dtypeStr"
:
"
C
"
,
"name"
:
"x_tinker_inout_control_
verbos
e"
,
"dtypeStr"
:
"
b
"
,
"shape"
:
[],
"superNames"
:
[
"section_run"
,
...
...
@@ -649,7 +649,7 @@
]
},
{
"description"
:
"tinker running environment and control parameters."
,
"name"
:
"x_tinker_inout_control_
number_of_atom_type
s"
,
"name"
:
"x_tinker_inout_control_
a_axi
s"
,
"dtypeStr"
:
"C"
,
"shape"
:
[],
"superNames"
:
[
...
...
@@ -658,7 +658,7 @@
]
},
{
"description"
:
"tinker running environment and control parameters."
,
"name"
:
"x_tinker_inout_control_
number_of_atoms_solute
"
,
"name"
:
"x_tinker_inout_control_
b_axis
"
,
"dtypeStr"
:
"C"
,
"shape"
:
[],
"superNames"
:
[
...
...
@@ -667,7 +667,7 @@
]
},
{
"description"
:
"tinker running environment and control parameters."
,
"name"
:
"x_tinker_inout_control_
lennard_jones_exception
s"
,
"name"
:
"x_tinker_inout_control_
c_axi
s"
,
"dtypeStr"
:
"C"
,
"shape"
:
[],
"superNames"
:
[
...
...
@@ -676,7 +676,7 @@
]
},
{
"description"
:
"tinker running environment and control parameters."
,
"name"
:
"x_tinker_inout_control_
bond_angle_interaction_in_force_field
"
,
"name"
:
"x_tinker_inout_control_
alpha
"
,
"dtypeStr"
:
"C"
,
"shape"
:
[],
"superNames"
:
[
...
...
@@ -685,7 +685,7 @@
]
},
{
"description"
:
"tinker running environment and control parameters."
,
"name"
:
"x_tinker_inout_control_
improper_dihedral_interaction_in_force_field
"
,
"name"
:
"x_tinker_inout_control_
beta
"
,
"dtypeStr"
:
"C"
,
"shape"
:
[],
"superNames"
:
[
...
...
@@ -694,7 +694,7 @@
]
},
{
"description"
:
"tinker running environment and control parameters."
,
"name"
:
"x_tinker_inout_control_
dihedral_interaction_in_force_field
"
,
"name"
:
"x_tinker_inout_control_
gamma
"
,
"dtypeStr"
:
"C"
,
"shape"
:
[],
"superNames"
:
[
...
...
@@ -703,7 +703,7 @@
]
},
{
"description"
:
"tinker running environment and control parameters."
,
"name"
:
"x_tinker_inout_control_
nonbonded_definitions_in_force_field
"
,
"name"
:
"x_tinker_inout_control_
tau_pressure
"
,
"dtypeStr"
:
"C"
,
"shape"
:
[],
"superNames"
:
[
...
...
@@ -712,7 +712,7 @@
]
},
{
"description"
:
"tinker running environment and control parameters."
,
"name"
:
"x_tinker_inout_control_
periodic_boundary_conditions
"
,
"name"
:
"x_tinker_inout_control_
tau_temperature
"
,
"dtypeStr"
:
"C"
,
"shape"
:
[],
"superNames"
:
[
...
...
@@ -721,8 +721,17 @@
]
},
{
"description"
:
"tinker running environment and control parameters."
,
"name"
:
"x_tinker_inout_control_virial"
,
"dtypeStr"
:
"C"
,
"name"
:
"x_tinker_inout_control_debug"
,
"dtypeStr"
:
"b"
,
"shape"
:
[],
"superNames"
:
[
"section_run"
,
"x_tinker_section_control_parameters"
]
},
{
"description"
:
"tinker running environment and control parameters."
,
"name"
:
"x_tinker_inout_control_group"
,
"dtypeStr"
:
"b"
,
"shape"
:
[],
"superNames"
:
[
"section_run"
,
...
...
@@ -730,7 +739,7 @@
]
},
{
"description"
:
"tinker running environment and control parameters."
,
"name"
:
"x_tinker_inout_control_
cutoff_type
"
,
"name"
:
"x_tinker_inout_control_
group_inter
"
,
"dtypeStr"
:
"C"
,
"shape"
:
[],
"superNames"
:
[
...
...
@@ -739,7 +748,7 @@
]
},
{
"description"
:
"tinker running environment and control parameters."
,
"name"
:
"x_tinker_inout_control_
shortrange_cutoff
"
,
"name"
:
"x_tinker_inout_control_
vib_roots
"
,
"dtypeStr"
:
"C"
,
"shape"
:
[],
"superNames"
:
[
...
...
@@ -748,7 +757,7 @@
]
},
{
"description"
:
"tinker running environment and control parameters."
,
"name"
:
"x_tinker_inout_control_
longrange_cutoff
"
,
"name"
:
"x_tinker_inout_control_
spacegroup
"
,
"dtypeStr"
:
"C"
,
"shape"
:
[],
"superNames"
:
[
...
...
@@ -757,7 +766,7 @@
]
},
{
"description"
:
"tinker running environment and control parameters."
,
"name"
:
"x_tinker_inout_control_
pairlist_update_step_frequency
"
,
"name"
:
"x_tinker_inout_control_
digits
"
,
"dtypeStr"
:
"C"
,
"shape"
:
[],
"superNames"
:
[
...
...
@@ -766,7 +775,7 @@
]
},
{
"description"
:
"tinker running environment and control parameters."
,
"name"
:
"x_tinker_inout_control_
reactionfield_cutoff
"
,
"name"
:
"x_tinker_inout_control_
printout
"
,
"dtypeStr"
:
"C"
,
"shape"
:
[],
"superNames"
:
[
...
...
@@ -775,7 +784,25 @@
]
},
{
"description"
:
"tinker running environment and control parameters."
,
"name"
:
"x_tinker_inout_control_force_field_epsilon"
,
"name"
:
"x_tinker_inout_control_enforce_chirality"
,
"dtypeStr"
:
"b"
,
"shape"
:
[],
"superNames"
:
[
"section_run"
,
"x_tinker_section_control_parameters"
]
},
{
"description"
:
"tinker running environment and control parameters."
,
"name"
:
"x_tinker_inout_control_neighbor_list"
,
"dtypeStr"
:
"b"
,
"shape"
:
[],
"superNames"
:
[
"section_run"
,
"x_tinker_section_control_parameters"
]
},
{
"description"
:
"tinker running environment and control parameters."
,
"name"
:
"x_tinker_inout_control_vdw_cutoff"
,
"dtypeStr"
:
"C"
,
"shape"
:
[],
"superNames"
:
[
...
...
@@ -784,7 +811,43 @@
]
},
{
"description"
:
"tinker running environment and control parameters."
,
"name"
:
"x_tinker_inout_control_reactionfield_epsilon"
,
"name"
:
"x_tinker_inout_control_vdw_correction"
,
"dtypeStr"
:
"b"
,
"shape"
:
[],
"superNames"
:
[
"section_run"
,
"x_tinker_section_control_parameters"
]
},
{
"description"
:
"tinker running environment and control parameters."
,
"name"
:
"x_tinker_inout_control_ewald"
,
"dtypeStr"
:
"b"
,
"shape"
:
[],
"superNames"
:
[
"section_run"
,
"x_tinker_section_control_parameters"
]
},
{
"description"
:
"tinker running environment and control parameters."
,
"name"
:
"x_tinker_inout_control_ewald_cutoff"
,
"dtypeStr"
:
"b"
,
"shape"
:
[],
"superNames"
:
[
"section_run"
,
"x_tinker_section_control_parameters"
]
},
{
"description"
:
"tinker running environment and control parameters."
,
"name"
:
"x_tinker_inout_control_archive"
,
"dtypeStr"
:
"b"
,
"shape"
:
[],
"superNames"
:
[
"section_run"
,
"x_tinker_section_control_parameters"
]
},
{
"description"
:
"tinker running environment and control parameters."
,
"name"
:
"x_tinker_inout_control_barostat"
,
"dtypeStr"
:
"C"
,
"shape"
:
[],
"superNames"
:
[
...
...
@@ -793,7 +856,25 @@
]
},
{
"description"
:
"tinker running environment and control parameters."
,
"name"
:
"x_tinker_inout_control_force_field_kappa"
,
"name"
:
"x_tinker_inout_control_aniso_pressure"
,
"dtypeStr"
:
"b"
,
"shape"
:
[],
"superNames"
:
[
"section_run"
,
"x_tinker_section_control_parameters"
]
},
{
"description"
:
"tinker running environment and control parameters."
,
"name"
:
"x_tinker_inout_control_lights"
,
"dtypeStr"
:
"b"
,
"shape"
:
[],
"superNames"
:
[
"section_run"
,
"x_tinker_section_control_parameters"
]
},
{
"description"
:
"tinker running environment and control parameters."
,
"name"
:
"x_tinker_inout_control_randomseed"
,
"dtypeStr"
:
"C"
,
"shape"
:
[],
"superNames"
:
[
...
...
@@ -802,7 +883,16 @@
]
},
{
"description"
:
"tinker running environment and control parameters."
,
"name"
:
"x_tinker_inout_control_force_field_perturbation"
,
"name"
:
"x_tinker_inout_control_saddlepoint"
,
"dtypeStr"
:
"b"
,
"shape"
:
[],
"superNames"
:
[
"section_run"
,
"x_tinker_section_control_parameters"
]
},
{
"description"
:
"tinker running environment and control parameters."
,
"name"
:
"x_tinker_inout_control_vdwtype"
,
"dtypeStr"
:
"C"
,
"shape"
:
[],
"superNames"
:
[
...
...
@@ -847,7 +937,7 @@
]
},
{
"description"
:
"tinker running environment and control parameters."
,
"name"
:
"x_tinker_inout_control_
termination_status
"
,
"name"
:
"x_tinker_inout_control_
radiusrule
"
,
"dtypeStr"
:
"C"
,
"shape"
:
[],
"superNames"
:
[
...
...
@@ -856,7 +946,7 @@
]
},
{
"description"
:
"tinker running environment and control parameters."
,
"name"
:
"x_tinker_inout_control_
termination_reason
"
,
"name"
:
"x_tinker_inout_control_
radiustype
"
,
"dtypeStr"
:
"C"
,
"shape"
:
[],
"superNames"
:
[
...
...
@@ -865,7 +955,7 @@
]
},
{
"description"
:
"tinker running environment and control parameters."
,
"name"
:
"x_tinker_inout_control_
function_valu
e"
,
"name"
:
"x_tinker_inout_control_
radiussiz
e"
,
"dtypeStr"
:
"C"
,
"shape"
:
[],
"superNames"
:
[
...
...
@@ -874,7 +964,7 @@
]
},
{
"description"
:
"tinker running environment and control parameters."
,
"name"
:
"x_tinker_inout_control_
rms_gradient
"
,
"name"
:
"x_tinker_inout_control_
epsilonrule
"
,
"dtypeStr"
:
"C"
,
"shape"
:
[],
"superNames"
:
[
...
...
@@ -883,7 +973,7 @@
]
},
{
"description"
:
"tinker running environment and control parameters."
,
"name"
:
"x_tinker_inout_control_r
ms_coordinate_gradient
"
,
"name"
:
"x_tinker_inout_control_r
attle
"
,
"dtypeStr"
:
"C"
,
"shape"
:
[],
"superNames"
:
[
...
...
@@ -892,7 +982,7 @@
]
},
{
"description"
:
"tinker running environment and control parameters."
,
"name"
:
"x_tinker_inout_control_
rms_lattice_gradient
"
,
"name"
:
"x_tinker_inout_control_
lambda
"
,
"dtypeStr"
:
"C"
,
"shape"
:
[],
"superNames"
:
[
...
...
@@ -901,7 +991,7 @@
]
},
{
"description"
:
"tinker running environment and control parameters."
,
"name"
:
"x_tinker_inout_control_
lattice_gradient_norm
"
,
"name"
:
"x_tinker_inout_control_
mutate
"
,
"dtypeStr"
:
"C"
,
"shape"
:
[],
"superNames"
:
[
...
...
@@ -910,7 +1000,7 @@
]
},
{
"description"
:
"tinker running environment and control parameters."
,
"name"
:
"x_tinker_inout_control_
coordinate_gradient_norm
"
,
"name"
:
"x_tinker_inout_control_
basin
"
,
"dtypeStr"
:
"C"
,
"shape"
:
[],
"superNames"
:
[
...
...
@@ -919,7 +1009,7 @@
]
},
{
"description"
:
"tinker running environment and control parameters."
,
"name"
:
"x_tinker_inout_control_
final_gradient_norm
"
,
"name"
:
"x_tinker_inout_control_
pme_grid
"
,
"dtypeStr"
:
"C"
,
"shape"
:
[],
"superNames"
:
[
...
...
@@ -928,7 +1018,7 @@
]
},
{
"description"
:
"tinker running environment and control parameters."
,
"name"
:
"x_tinker_inout_control_
optimization_algorithm
"
,
"name"
:
"x_tinker_inout_control_
pme_order
"
,
"dtypeStr"
:
"C"
,
"shape"
:
[],
"superNames"
:
[
...
...
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