first attempt for a soap meta info

parent c297d132
......@@ -608,6 +608,15 @@
"superNames": [
"section_molecule_interaction"
]
}, {
"description": "number of soap coefficients",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "number_of_soap_coefficients",
"shape": [],
"superNames": [
"section_soap_coefficients"
]
}, {
"description": "Number of atoms in the system described by this topology.",
"dtypeStr": "i",
......@@ -696,7 +705,7 @@
"superNames": [
"section_repository_info"
]
}, {
}, {
"description": "calc_id, an internal identifier in the database of a file/calculation in NOMAD repository",
"dtypeStr": "i64",
"name": "repository_calc_id",
......@@ -942,6 +951,20 @@
"superNames": [
"section_repository_info"
]
}, {
"description": "Stores the soap coefficients for the pair of atoms given in soap_coefficients_atom_pair.",
"kindStr": "type_section",
"name": "section_soap_coefficients",
"superNames": [
"section_soap"
]
}, {
"description": "Stores a soap descriptor for this configuration.",
"kindStr": "type_section",
"name": "section_soap",
"superNames": [
"section_system"
]
}, {
"description": "Section containing the definition of topology (connectivity among atoms in force fileds), force field, and constraints of a system.",
"kindStr": "type_section",
......@@ -1002,6 +1025,206 @@
"superNames": [
"response_context"
]
}, {
"description": "angular basis L",
"dtypeStr": "i",
"name": "soap_angular_basis_L",
"repeats": false,
"shape": [],
"superNames": [
"section_soap",
"soap_parameter"
]
}, {
"description": "angular basis type",
"dtypeStr": "C",
"name": "soap_angular_basis_type",
"repeats": false,
"shape": [],
"superNames": [
"section_soap",
"soap_parameter"
],
"values": {
"spherical-harmonic": "Uses spherical harmonics for the angular basis"
}
}, {
"description": "Pair of atoms described in the current section",
"dtypeStr": "C",
"name": "soap_coefficients_atom_pair",
"shape": [],
"superNames": [
"section_soap_coefficients"
]
}, {
"description": "Compressed coefficient of the soap descriptor for the atom pair soap_coefficients_atom_pair",
"dtypeStr": "f",
"name": "soap_coefficients",
"shape": [
"number_of_soap_coefficients"
],
"superNames": [
"section_soap_coefficients"
]
}, {
"description": "kernel adaptor",
"dtypeStr": "C",
"name": "soap_kernel_adaptor",
"repeats": false,
"shape": [],
"superNames": [
"section_soap",
"soap_parameter"
],
"values": {
"specific-unique-dmap": "..."
}
}, {
"derived": true,
"description": "Unique checksum of all the soap parameters (all those with abstract type soap_parameter) with prefix psoap",
"dtypeStr": "C",
"name": "soap_parameters_gid",
"shape": [],
"superNames": [
"section_soap"
]
}, {
"description": "A soap parameter",
"kindStr": "type_abstract_document_content",
"name": "soap_parameter",
"superNames": [
"section_soap"
]
}, {
"description": "radial basis integration steps",
"dtypeStr": "i",
"name": "soap_radial_basis_integration_steps",
"repeats": false,
"shape": [],
"superNames": [
"section_soap",
"soap_parameter"
]
}, {
"description": "radial basis mode",
"dtypeStr": "C",
"name": "soap_radial_basis_mode",
"repeats": false,
"shape": [],
"superNames": [
"section_soap",
"soap_parameter"
]
}, {
"description": "radial basis N",
"dtypeStr": "i",
"name": "soap_radial_basis_n",
"repeats": false,
"shape": [],
"superNames": [
"section_soap",
"soap_parameter"
]
}, {
"description": "radial basis sigma",
"dtypeStr": "f",
"name": "soap_radial_basis_sigma",
"repeats": false,
"shape": [],
"superNames": [
"section_soap",
"soap_parameter"
]
}, {
"description": "radial basis type",
"dtypeStr": "C",
"name": "soap_radial_basis_type",
"repeats": false,
"shape": [],
"superNames": [
"section_soap",
"soap_parameter"
]
}, {
"description": "radial cutoff center weight",
"dtypeStr": "f",
"name": "soap_radial_cutoff_center_weight",
"repeats": false,
"shape": [],
"superNames": [
"section_soap",
"soap_parameter"
]
}, {
"description": "radial cutoff width",
"dtypeStr": "i",
"name": "soap_radial_cutoff_rc_width",
"repeats": false,
"shape": [],
"superNames": [
"section_soap",
"soap_parameter"
]
}, {
"description": "radial cutoff",
"dtypeStr": "f",
"name": "soap_radial_cutoff_rc",
"repeats": false,
"shape": [],
"superNames": [
"section_soap",
"soap_parameter"
]
}, {
"description": "radial cutoff type",
"dtypeStr": "C",
"name": "soap_radial_cutoff_type",
"repeats": false,
"shape": [],
"superNames": [
"section_soap",
"soap_parameter"
]
}, {
"description": "2l1 norm spectrum",
"dtypeStr": "b",
"name": "soap_spectrum_2l1_norm",
"repeats": false,
"shape": [],
"superNames": [
"section_soap",
"soap_parameter"
]
}, {
"description": "global spectrum",
"dtypeStr": "b",
"name": "soap_spectrum_global",
"repeats": false,
"shape": [],
"superNames": [
"section_soap",
"soap_parameter"
]
}, {
"description": "gradients in specturm",
"dtypeStr": "b",
"name": "soap_spectrum_gradients",
"repeats": false,
"shape": [],
"superNames": [
"section_soap",
"soap_parameter"
]
}, {
"description": "Type list",
"dtypeStr": "C",
"name": "soap_type_list",
"repeats": true,
"shape": [],
"superNames": [
"section_soap",
"soap_parameter"
]
}, {
"description": "A unique string idenfiying the force field defined in this section. Strategies to define it are discussed in the [topology\\_force\\_field\\_name](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/topology-force-field-name).",
"dtypeStr": "C",
......
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