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Commit 2ce21681 authored by Mohamed, Fawzi Roberto (fawzi)'s avatar Mohamed, Fawzi Roberto (fawzi)
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update repository meta info

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......@@ -75,6 +75,48 @@
"superNames": [
"section_atom_type"
]
}, {
"description": "First name of a author of NOMAD repository data (includes middle names)",
"dtypeStr": "C",
"name": "author_first_name",
"superNames": [
"section_author_info"
]
}, {
"description": "Last name of a author to NOMAD repository data",
"dtypeStr": "C",
"name": "author_last_name",
"superNames": [
"section_author_info"
]
}, {
"description": "Name (fista and last name) of an author of NOMAD repository data",
"dtypeStr": "C",
"name": "author_name",
"superNames": [
"section_author_info"
]
}, {
"description": "Identifier of the author used in the repository",
"dtypeStr": "i",
"name": "author_repository_id",
"superNames": [
"section_author_info"
]
}, {
"description": "The type of citation (internal or external)",
"dtypeStr": "C",
"name": "citation_type",
"superNames": [
"section_citation"
]
}, {
"description": "String defining the citation",
"dtypeStr": "C",
"name": "citation_value",
"superNames": [
"section_citation"
]
}, {
"description": "List of the indexes involved in this constraint. The fist atom has index 1, the last number_of_topology_atoms.",
"dtypeStr": "i",
......@@ -102,6 +144,72 @@
"superNames": [
"section_constraint"
]
}, {
"description": "Name of NOMAD repository dataset",
"dtypeStr": "C",
"name": "dataset_name",
"superNames": [
"section_repository_dataset"
]
}, {
"description": "Type of DFT+U functional (such as DFT/DFT+U double-counting compensation). Valid names are described in the [dft\\_plus\\_u\\_functional wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/dft-plus-u-functional).",
"dtypeStr": "C",
"name": "dft_plus_u_functional",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "DFT+U-orbital setting: atom index (references index of atom_labels/atom_positions)",
"dtypeStr": "i",
"name": "dft_plus_u_orbital_atom",
"shape": [],
"superNames": [
"section_dft_plus_u_orbital"
]
}, {
"description": "DFT+U-orbital setting: value J (exchange interaction)",
"dtypeStr": "f",
"name": "dft_plus_u_orbital_J",
"shape": [],
"superNames": [
"energy_value",
"section_dft_plus_u_orbital"
]
}, {
"description": "DFT+U-orbital setting: orbital label (normally (n,l)), notation: '3d', '4f', ...",
"dtypeStr": "C",
"name": "dft_plus_u_orbital_label",
"shape": [],
"superNames": [
"section_dft_plus_u_orbital"
]
}, {
"description": "DFT+U-orbital setting: value U_{effective} (U-J), if implementation uses it",
"dtypeStr": "f",
"name": "dft_plus_u_orbital_U_effective",
"shape": [],
"superNames": [
"energy_value",
"section_dft_plus_u_orbital"
]
}, {
"description": "DFT+U-orbital setting: value U (on-site Coulomb interaction)",
"dtypeStr": "f",
"name": "dft_plus_u_orbital_U",
"shape": [],
"superNames": [
"energy_value",
"section_dft_plus_u_orbital"
]
}, {
"description": "DFT+U: Type of orbitals used for projection in order to calculate occupation numbers. Valid names are described in the [dft\\_plus\\_u\\_projection\\_type wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/dft-plus-u-projection-type).",
"dtypeStr": "C",
"name": "dft_plus_u_projection_type",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Component of the correlation (C) energy at the GGA (or MetaGGA) level using the self-consistent density of the target XC functional (full unscaled value, i.e., not scaled due to exact-exchange mixing).",
"dtypeStr": "f",
......@@ -113,14 +221,16 @@
],
"units": "J"
}, {
"description": "Component of the exchange (X) energy at the GGA (or MetaGGA) level, using the self consistent density of the target functional, scaled accordingly to the mixing parameter.",
"description": "Fermi energy (separates occupied from unoccupied single-particle states in metals) during the self-consistent field (SCF) iterations.",
"dtypeStr": "f",
"name": "energy_X_mGGA_scaled",
"name": "energy_reference_fermi_iteration",
"repeats": false,
"shape": [],
"shape": [
"number_of_spin_channels"
],
"superNames": [
"energy_component",
"section_single_configuration_calculation"
"energy_type_reference",
"section_scf_iteration"
],
"units": "J"
}, {
......@@ -128,65 +238,75 @@
"dtypeStr": "f",
"name": "energy_reference_fermi",
"repeats": false,
"shape": ["number_of_spin_channels"],
"shape": [
"number_of_spin_channels"
],
"superNames": [
"energy_type_reference",
"section_single_configuration_calculation"
],
"units": "J"
}, {
"description": "Highest occupied single-particle state energy (in insulators or HOMO energy in finite systems)",
"description": "Highest occupied single-particle state energy (in insulators or HOMO energy in finite systems) during the self-consistent field (SCF) iterations.",
"dtypeStr": "f",
"name": "energy_reference_highest_occupied",
"name": "energy_reference_highest_occupied_iteration",
"repeats": false,
"shape": ["number_of_spin_channels"],
"shape": [
"number_of_spin_channels"
],
"superNames": [
"energy_type_reference",
"section_single_configuration_calculation"
"section_scf_iteration"
],
"units": "J"
}, {
"description": "Lowest unoccupied single-particle state energy (in insulators or LUMO energy in finite systems)",
"description": "Highest occupied single-particle state energy (in insulators or HOMO energy in finite systems)",
"dtypeStr": "f",
"name": "energy_reference_lowest_unoccupied",
"name": "energy_reference_highest_occupied",
"repeats": false,
"shape": ["number_of_spin_channels"],
"shape": [
"number_of_spin_channels"
],
"superNames": [
"energy_type_reference",
"section_single_configuration_calculation"
],
"units": "J"
}, {
"description": "Fermi energy (separates occupied from unoccupied single-particle states in metals) during the self-consistent field (SCF) iterations.",
"description": "Lowest unoccupied single-particle state energy (in insulators or LUMO energy in finite systems) during the self-consistent field (SCF) iterations.",
"dtypeStr": "f",
"name": "energy_reference_fermi_iteration",
"name": "energy_reference_lowest_unoccupied_iteration",
"repeats": false,
"shape": ["number_of_spin_channels"],
"shape": [
"number_of_spin_channels"
],
"superNames": [
"energy_type_reference",
"section_scf_iteration"
],
"units": "J"
}, {
"description": "Highest occupied single-particle state energy (in insulators or HOMO energy in finite systems) during the self-consistent field (SCF) iterations.",
"description": "Lowest unoccupied single-particle state energy (in insulators or LUMO energy in finite systems)",
"dtypeStr": "f",
"name": "energy_reference_highest_occupied_iteration",
"name": "energy_reference_lowest_unoccupied",
"repeats": false,
"shape": ["number_of_spin_channels"],
"shape": [
"number_of_spin_channels"
],
"superNames": [
"energy_type_reference",
"section_scf_iteration"
"section_single_configuration_calculation"
],
"units": "J"
}, {
"description": "Lowest unoccupied single-particle state energy (in insulators or LUMO energy in finite systems) during the self-consistent field (SCF) iterations.",
"description": "Component of the exchange (X) energy at the GGA (or MetaGGA) level, using the self consistent density of the target functional, scaled accordingly to the mixing parameter.",
"dtypeStr": "f",
"name": "energy_reference_lowest_unoccupied_iteration",
"name": "energy_X_mGGA_scaled",
"repeats": false,
"shape": ["number_of_spin_channels"],
"shape": [],
"superNames": [
"energy_type_reference",
"section_scf_iteration"
"energy_component",
"section_single_configuration_calculation"
],
"units": "J"
}, {
......@@ -199,6 +319,17 @@
"energy_type_X"
],
"units": "J"
}, {
"description": "Excitation energies.",
"dtypeStr": "f",
"name": "excitation_energies",
"shape": [
"number_of_excited_states"
],
"superNames": [
"energy_value",
"section_excited_states"
]
}, {
"description": "List of the indexes involved in this interaction. The fist atom has index 1, the last atom index number_of_topology_atoms.",
"dtypeStr": "i",
......@@ -414,10 +545,21 @@
"dtypeStr": "f",
"name": "number_of_electrons",
"repeats": false,
"shape": ["number_of_spin_channels"],
"shape": [
"number_of_spin_channels"
],
"superNames": [
"configuration_core"
]
}, {
"description": "Number of excited states.",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "number_of_excited_states",
"shape": [],
"superNames": [
"section_excited_states"
]
}, {
"description": "Number of interactions of this type.",
"dtypeStr": "i",
......@@ -463,6 +605,145 @@
"superNames": [
"section_topology"
]
}, {
"description": "Excited states oscillator strengths.",
"dtypeStr": "f",
"name": "oscillator_strengths",
"shape": [
"number_of_excited_states"
],
"superNames": [
"section_excited_states"
]
}, {
"description": "Base path of the raw data in the upload, these directories are *not* created in the archive",
"dtypeStr": "C",
"name": "raw_data_base_path",
"superNames": [
"section_raw_data"
]
}, {
"description": "paths stored in the archive, all subfiles are stored along with these",
"dtypeStr": "C",
"name": "raw_data_content_roots",
"repeats": true,
"superNames": [
"section_raw_data"
]
}, {
"description": "When the raw data archive was created",
"dtypeStr": "C",
"name": "raw_data_creation_date",
"repeats": true,
"superNames": [
"section_raw_data"
]
}, {
"description": "Unique identifier of the raw data archive",
"dtypeStr": "C",
"name": "raw_data_gid",
"superNames": [
"section_raw_data"
]
}, {
"description": "kind of access this data has currently",
"dtypeStr": "C",
"name": "repository_access_now",
"superNames": [
"section_repository_info"
]
}, {
"description": "Atomic elements used in this calculation",
"dtypeStr": "C",
"name": "repository_atomic_elements",
"repeats": true,
"superNames": [
"section_repository_info"
]
}, {
"description": "String identifying the type of basis set used in this calculation",
"dtypeStr": "C",
"name": "repository_basis_set_type",
"superNames": [
"section_repository_info"
]
}, {
"description": "checksum of the calculation",
"dtypeStr": "C",
"name": "repository_checksum",
"superNames": [
"section_repository_info"
]
}, {
"description": "Chemical formula (composition) calculation",
"dtypeStr": "C",
"name": "repository_chemical_formula",
"superNames": [
"section_repository_info"
]
}, {
"description": "String identifying the crystal system of this calculation",
"dtypeStr": "C",
"name": "repository_crystal_system",
"superNames": [
"section_repository_info"
]
}, {
"description": "Date this calculation did become, or will become open access",
"dtypeStr": "C",
"name": "repository_open_date",
"superNames": [
"section_repository_info"
]
}, {
"description": "String identifying the parser used to parse the information for the repository",
"dtypeStr": "C",
"name": "repository_parser_id",
"superNames": [
"section_repository_info"
]
}, {
"description": "Permanent identifier of a file/calculation in NOMAD repository",
"dtypeStr": "C",
"name": "repository_pid",
"superNames": [
"section_repository_info"
]
}, {
"description": "String identifying the program used to generate this calculation",
"dtypeStr": "C",
"name": "repository_program_name",
"superNames": [
"section_repository_info"
]
}, {
"description": "space group of the geometry of this calculation",
"dtypeStr": "i",
"name": "repository_spacegroup_nr",
"superNames": [
"section_repository_info"
]
}, {
"description": "String identifying the type of system of this calculation",
"dtypeStr": "C",
"name": "repository_system_type",
"superNames": [
"section_repository_info"
]
}, {
"description": "URI referring to the parsed file in the original upload to repository (equivalent of mainFileUri before repackaging)",
"dtypeStr": "C",
"name": "repository_uri",
"superNames": [
"section_repository_info"
]
}, {
"description": "String identifying the xc treatment used in this calculation",
"dtypeStr": "C",
"name": "repository_xc_treatment",
"superNames": [
"section_repository_info"
]
}, {
"description": "Section describing a type of atom in the system.",
"kindStr": "type_section",
......@@ -470,6 +751,20 @@
"superNames": [
"section_topology"
]
}, {
"description": "Information about the authors of data uploaded to NOMAD repository",
"kindStr": "type_section",
"name": "section_author_info",
"superNames": [
"section_repository_info"
]
}, {
"description": "Section describing a citation",
"kindStr": "type_section",
"name": "section_citation",
"superNames": [
"section_repository_info"
]
}, {
"description": "Section describing a constraint between arbitrary atoms.",
"kindStr": "type_section",
......@@ -478,6 +773,20 @@
"section_topology",
"settings_constraint"
]
}, {
"description": "Section for DFT+U-settings of a single orbital",
"kindStr": "type_section",
"name": "section_dft_plus_u_orbital",
"superNames": [
"section_method"
]
}, {
"description": "Excited states properties.",
"kindStr": "type_section",
"name": "section_excited_states",
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "Section containing the description of a bonded interaction between arbitrary atoms.",
"kindStr": "type_section",
......@@ -516,6 +825,34 @@
"superNames": [
"section_topology"
]
}, {
"description": "Information on a raw data archive that contain open access data of this upload",
"kindStr": "type_section",
"name": "section_raw_data",
"superNames": [
"section_repository_info"
]
}, {
"description": "NOMAD repository dataset tagging info",
"kindStr": "kind_section",
"name": "section_repository_dataset",
"superNames": [
"section_repository_info"
]
}, {
"description": "Section containing information about the original upload to NOMAD repository",
"kindStr": "type_section",
"name": "section_repository_info",
"superNames": [
"section_run"
]
}, {
"description": "Information about the person with whom this calculation is shared with",
"kindStr": "type_section",
"name": "section_shared_with",
"superNames": [
"section_repository_info"
]
}, {
"description": "Section containing the definition of topology (connectivity among atoms in force fileds), force field, and constraints of a system.",
"kindStr": "type_section",
......@@ -523,6 +860,13 @@
"superNames": [
"section_run"
]
}, {
"description": "Information about the person who uploaded the data to NOMAD repository",
"kindStr": "type_section",
"name": "section_uploader",
"superNames": [
"section_repository_info"
]
}, {
"description": "Parameters of an atom within a molecule.",
"kindStr": "type_abstract_document_content",
......@@ -540,6 +884,27 @@
"kindStr": "type_abstract_document_content",
"name": "settings_interaction",
"superNames": []
}, {
"description": "First name of someone this calculation is shared with",
"dtypeStr": "C",
"name": "shared_with_first_name",
"superNames": [
"section_shared_with"
]
}, {
"description": "Last name of the uploader to NOMAD repository",
"dtypeStr": "C",
"name": "shared_with_last_name",
"superNames": [
"section_shared_with"
]
}, {
"description": "username of a person this calculation is shared with",
"dtypeStr": "C",
"name": "shared_with_username",
"superNames": [
"section_shared_with"
]
}, {
"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",
......@@ -561,188 +926,71 @@
"section_system"
]
}, {
"description": "DFT+U: Type of orbitals used for projection in order to calculate occupation numbers. Valid names are described in the [dft\\_plus\\_u\\_projection\\_type wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/dft-plus-u-projection-type).",
"name": "dft_plus_u_projection_type",
"dtypeStr": "C",
"shape": [],
"description": "Transition dipole moments.",
"dtypeStr": "f",
"name": "transition_dipole_moments",
"shape": [
"number_of_excited_states",
3
],
"superNames": [
"section_method"
"section_excited_states"
]
}, {
"description": "Type of DFT+U functional (such as DFT/DFT+U double-counting compensation). Valid names are described in the [dft\\_plus\\_u\\_functional wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/dft-plus-u-functional).",
"name": "dft_plus_u_functional",
"description": "Comment on data uploaded to NOMAD repository",
"dtypeStr": "C",
"shape": [],
"name": "upload_comment",
"superNames": [
"section_method"
"section_repository_info"
]
}, {
"description": "Section for DFT+U-settings of a single orbital",
"name": "section_dft_plus_u_orbital",
"kindStr": "type_section",
"description": "Date/time when the data was uploaded to NOMAD repository (offset from *Unix epoch* (00:00:00 UTC on 1 January 1970) in seconds)",
"dtypeStr": "f",
"name": "upload_date",
"superNames": [
"section_method"
"section_repository_info"
]
}, {
"description": "DFT+U-orbital setting: atom index (references index of atom_labels/atom_positions)",
"name": "dft_plus_u_orbital_atom",
"description": "Unique ID of the upload 'block' (upload could have been split into many archives)",
"dtypeStr": "i",
"shape": [],
"name": "upload_id",
"superNames": [
"section_dft_plus_u_orbital"
"section_repository_info"
]
}, {
"description": "DFT+U-orbital setting: orbital label (normally (n,l)), notation: '3d', '4f', ...",
"name": "dft_plus_u_orbital_label",
"description": "Comment on datarepository identifier for an upload",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_dft_plus_u_orbital"
]
}, {
"description": "DFT+U-orbital setting: value U (on-site Coulomb interaction)",
"name": "dft_plus_u_orbital_U",
"dtypeStr": "f",
"shape": [],
"name": "upload_repository_id",
"superNames": [
"energy_value",
"section_dft_plus_u_orbital"
"section_repository_info"
]
}, {
"description": "DFT+U-orbital setting: value J (exchange interaction)",
"name": "dft_plus_u_orbital_J",
"dtypeStr": "f",
"shape": [],
"description": "First name of the uploader to NOMAD repository (includes middle names)",
"dtypeStr": "C",
"name": "uploader_first_name",
"superNames": [
"energy_value",
"section_dft_plus_u_orbital"
"section_uploader"
]
}, {
"description": "DFT+U-orbital setting: value U_{effective} (U-J), if implementation uses it",
"name": "dft_plus_u_orbital_U_effective",
"dtypeStr": "f",
"shape": [],
"superNames": [
"energy_value",
"section_dft_plus_u_orbital"
]
}, {
"description": "Excited states properties.",
"kindStr": "type_section",
"name": "section_excited_states",
"description": "Last name of the uploader to NOMAD repository",
"dtypeStr": "C",
"name": "uploader_last_name",
"superNames": [
"section_single_configuration_calculation"
"section_uploader"
]
}, {
"description": "Number of excited states.",
"name": "number_of_excited_states",
"description": "First name of the uploader to NOMAD repository (includes middle names)",
"dtypeStr": "i",
"kindStr": "type_dimension",
"shape": [],
"superNames": [
"section_excited_states"
]
}, {
"description": "Excitation energies.",
"name": "excitation_energies",
"dtypeStr": "f",
"shape": [
"number_of_excited_states"
],
"superNames": [
"energy_value",
"section_excited_states"
]
}, {
"description": "Excited states oscillator strengths.",
"name": "oscillator_strengths",
"dtypeStr": "f",
"shape": [
"number_of_excited_states"
],
"name": "uploader_repo_id",
"superNames": [
"section_excited_states"
"section_uploader"
]
}, {
"description": "Transition dipole moments.",
"name": "transition_dipole_moments",
"dtypeStr": "f",
"shape": [
"number_of_excited_states",
3
],
"description": "username of the uploader",
"dtypeStr": "C",
"name": "uploader_username",
"superNames": [
"section_excited_states"
"section_uploader"
]
}, {
"name": "section_repository_info",
"kindStr": "type_section",
"superNames": [ "section_run" ],
"description": "Section containing information about the original upload to NOMAD repository"
}, {
"name": "upload_id",
"dtypeStr": "i",
"superNames": [ "section_repository_info" ],
"description": "Unique ID of the upload 'block' (upload could have been split into many archives)"
}, {
"name": "section_uploader",
"kindStr": "type_section",
"superNames": [ "section_repository_info" ],
"description": "Information about the person who uploaded the data to NOMAD repository"
}, {
"name": "uploader_first_name",
"dtypeStr": "C",
"superNames": [ "section_uploader" ],
"description": "First name of the uploader to NOMAD repository (includes middle names)"
}, {
"name": "uploader_last_name",
"dtypeStr": "C",
"superNames": [ "section_uploader" ],
"description": "Last name of the uploader to NOMAD repository"
}, {
"name": "section_coauthor_info",
"kindStr": "type_section",
"superNames": [ "section_repository_info" ],
"description": "Information about the coauthors of data uploaded to NOMAD repository"
}, {
"name": "coauthor_first_name",
"dtypeStr": "C",
"superNames": [ "section_coauthor_info" ],
"description": "First name of a coauthor of NOMAD repository data (includes middle names)"
}, {
"name": "coauthor_last_name",
"dtypeStr": "C",
"superNames": [ "section_coauthor_info" ],
"description": "Last name of a coauthor to NOMAD repository data"
}, {
"name": "upload_comment",
"dtypeStr": "C",
"superNames": [ "section_repository_info" ],
"description": "Comment on data uploaded to NOMAD repository"
}, {
"name": "upload_date",
"dtypeStr": "f",
"superNames": [ "section_repository_info" ],
"description": "Date/time when the data was uploaded to NOMAD repository (offset from *Unix epoch* (00:00:00 UTC on 1 January 1970) in seconds)"
}, {
"name": "section_repository_dataset",
"kindStr": "kind_section",
"superNames": [ "section_repository_info" ],
"description": "NOMAD repository dataset tagging info"
}, {
"name": "dataset_name",
"dtypeStr": "C",
"superNames": [ "section_repository_dataset" ],
"description": "Name of NOMAD repository dataset"
}, {
"name": "repository_pid",
"dtypeStr": "C",
"superNames": [ "section_repository_info" ],
"description": "Permanent identifier of a file/calculation in NOMAD repository"
}, {
"name": "repository_uri",
"dtypeStr": "C",
"superNames": [ "section_repository_info" ],
"description": "URI referring to the parsed file in the original upload to repository (equivalent of mainFileUri before repackaging)"
}]
}
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