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nomad-meta-info
nomad-meta-info
Commit 0308b462 authored by Berk Onat's avatar Berk Onat
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Arranging meta info of parser-tinker for restricted_uri info.

parent 3d83af23
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Showing with 124 additions and 34 deletions
meta_info/nomad_meta_info/tinker.nomadmetainfo.json
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......@@ -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_resname",
"dtypeStr": "C",
"name":"x_tinker_inout_control_verbose",
"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_types",
"name":"x_tinker_inout_control_a_axis",
"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_exceptions",
"name":"x_tinker_inout_control_c_axis",
"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_value",
"name":"x_tinker_inout_control_radiussize",
"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_rms_coordinate_gradient",
"name":"x_tinker_inout_control_rattle",
"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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