Scheduled maintenance on Monday 2019-06-24 between 10:00-11:00 CEST

Added experimental base definitions. Renamed section_calculation_info.

parent 8c917126
{
"type":"nomad_meta_info_1_0",
"description":"General definitions for experiment data, not specific to any experimental method or parser.",
"dependencies":[
{
"relativePath":"general.nomadmetainfo.json"
}
],
"metaInfos":[
{
"description":"The root section for all (meta)data that belongs to a single experiment.",
"kindStr":"type_section",
"name":"section_experiment",
"superNames":[]
},
{
"description":"The general name of the experimental method used",
"dtypeStr":"C",
"name":"experiment_method_name",
"superNames":[
"section_experiment"
]
},
{
"description":"The general location of the experiment",
"dtypeStr":"C",
"name":"experiment_location",
"superNames":[
"section_experiment"
]
},
{
"description":"The datetime of the experiment in seconds since epoch.",
"dtypeStr":"i64",
"name":"experiment_time",
"superNames":[
"section_experiment"
],
"units":"s"
},
{
"description":"The section for all sample related (meta)data that was used in the experiment.",
"kindStr":"type_section",
"name":"section_sample",
"superNames":[
"section_experiment"
]
},
{
"description":"The physical state of the sample.",
"dtypeStr":"C",
"name":"sample_state",
"superNames":["section_sample"],
"values":{
"gas":"Gas",
"liquid":"Liquid",
"solution":"Solution"
}
},
{
"description":"The chemical formula that describes the sample",
"dtypeStr":"C",
"superNames":["section_sample"],
"name":"sample_chemical_formula"
},
{
"description":"The chemical name that describes the sample",
"dtypeStr":"C",
"superNames":["section_sample"],
"name":"sample_chemical_name"
},
{
"description":"The chemical name that describes the sample",
"dtypeStr":"C",
"superNames":["section_sample"],
"name":"sample_atom_labels",
"shape": ["n"]
},
{
"description":"The temperature of the sample during the experiment in K.",
"dtypeStr":"f",
"superNames":["section_sample"],
"name":"sample_temperature",
"units": "K"
}
]
}
\ No newline at end of file
{
"type":"nomad_meta_info_1_0",
"description":"General definitions, not specific to any domain, field, or parser",
"dependencies":[],
"metaInfos":[
{
"description":"General information about this entry that is independent from its domain, field, or used parser",
"kindStr":"type_section",
"name":"section_entry_info",
"superNames":[]
},
{
"description":"Upload datetime, given as total number of seconds is the elapsed since the unix epoch (1 January 1970)",
"dtypeStr":"i64",
"name":"entry_upload_time",
"superNames":[
"section_entry_info"
]
},
{
"description":"Name of the uploader, given as lastname, firstname.",
"dtypeStr":"C",
"name":"entry_uploader_name",
"superNames":[
"section_entry_info"
]
},
{
"description":"The id of the uploader.",
"dtypeStr":"C",
"name":"entry_uploader_id",
"superNames":[
"section_entry_info"
]
},
{
"description":"Nomad upload id",
"dtypeStr":"C",
"name":"upload_id",
"superNames":[
"section_entry_info"
]
},
{
"description":"Nomad calc id.",
"dtypeStr":"C",
"name":"calc_id",
"superNames":[
"section_entry_info"
]
},
{
"description":"Calculation hash based on raw file contents.",
"dtypeStr":"C",
"name":"calc_hash",
"superNames":[
"section_entry_info"
]
},
{
"description":"Path to the main file within the upload.",
"dtypeStr":"C",
"name":"mainfile",
"superNames":[
"section_entry_info"
]
},
{
"description":"Name of the parser used to extract this information.",
"dtypeStr":"C",
"name":"parser_name",
"superNames":[
"section_entry_info"
]
},
{
"description":"Filepaths of files that belong to this entry, i.e. files in the same directory. Filepaths are relative to the upload.",
"dtypeStr":"C",
"name":"filepaths",
"shape":[
"number_of_files"
],
"superNames":[
"section_entry_info"
]
},
{
"description":"Number of files that belong to this entry.",
"dtypeStr":"i",
"kindStr":"type_dimension",
"name":"number_of_files",
"superNames":[
"section_entry_info"
]
},
{
"description":"Information about the used archive processing steps and their execution.",
"kindStr":"type_section",
"name":"section_archive_processing_info",
"repeats":true,
"superNames":[
"section_entry_info"
]
},
{
"description":"Name of the applied archive processing program.",
"dtypeStr":"C",
"name":"archive_processor_name",
"superNames":[
"section_archive_processing_info"
]
},
{
"description":"The main error during execution of the archive processing program that failed the program.",
"dtypeStr":"C",
"name":"archive_processor_error",
"superNames":[
"section_archive_processing_info"
]
},
{
"description":"Number of warnings during execution of the archive processing program.",
"dtypeStr":"i",
"kindStr":"type_dimension",
"name":"number_of_archive_processor_warnings",
"superNames":[
"section_archive_processing_info"
]
},
{
"description":"Warnings during execution of the archive processing program.",
"dtypeStr":"C",
"name":"archive_processor_warnings",
"shape":[
"number_of_archive_processor_warnings"
],
"superNames":[
"section_archive_processing_info"
]
},
{
"description":"Status returned by archive processing program.",
"dtypeStr":"C",
"name":"archive_processor_status",
"superNames":[
"section_archive_processing_info"
],
"values":{
"Failure":"The program failed.",
"Success":"The program was successful.",
"WithWarnings":"The program had serious warnings."
}
}
]
}
\ No newline at end of file
......@@ -3,6 +3,8 @@
"description": "Public meta info, not specific to any code",
"dependencies": [ {
"relativePath": "repository.nomadmetainfo.json"
},{
"relativePath": "general.nomadmetainfo.json"
}],
"metaInfos": [ {
"description": "Information that *in theory* should not affect the results of the calculations (e.g., timing).",
......@@ -687,25 +689,6 @@
"superNames": [
"section_restricted_uri"
]
}, {
"description": "The list of files that are subject to restriction. The files are given with their relative paths to the main_file of parsing.",
"dtypeStr": "C",
"name": "restricted_uri_files",
"repeats": true,
"shape": [
"number_of_restricted_uri_files"
],
"superNames": [
"section_restricted_uri"
]
}, {
"description": "repository pid of this calculation",
"dtypeStr": "C",
"name": "calculation_pid",
"shape": [],
"superNames": [
"section_calculation_info"
]
}, {
"description": "URL used to reference an externally stored calculation. The kind of relationship between the present and the referenced section_single_configuration_calculation is specified by calculation_to_calculation_kind.",
"dtypeStr": "C",
......@@ -754,24 +737,6 @@
"superNames": [
"section_calculation_to_folder_refs"
]
}, {
"description": "Upload date of the calculation, given as total number of milliseconds is the elapsed since the unix epoch (1 January 1970)",
"dtypeStr": "i64",
"name": "calculation_upload_date",
"repeats": true,
"shape": [],
"superNames": [
"section_calculation_info"
]
}, {
"description": "Name of the uploader of this calculation, given as lastamen, firstname",
"dtypeStr": "C",
"name": "calculation_uploader_name",
"repeats": true,
"shape": [],
"superNames": [
"section_calculation_info"
]
}, {
"derived": true,
"description": "String that specifies the centering, origin and basis vector settings of the 3D space group that defines the symmetry group of the simulated physical system (see section_system). Values are as defined by spglib.",
......@@ -2115,46 +2080,6 @@
"superNames": [
"section_system"
]
}, {
"description": "Internal nomad upload id",
"dtypeStr": "C",
"name": "upload_id",
"shape": [],
"superNames": [
"section_calculation_info"
]
}, {
"description": "Internal nomad calc id",
"dtypeStr": "C",
"name": "calc_id",
"shape": [],
"superNames": [
"section_calculation_info"
]
}, {
"description": "Calculation hash based on raw file contents.",
"dtypeStr": "C",
"name": "calc_hash",
"shape": [],
"superNames": [
"section_calculation_info"
]
}, {
"description": "nomad uri identifying the main file corresponding to this calculation",
"dtypeStr": "C",
"name": "main_file_uri",
"shape": [],
"superNames": [
"section_calculation_info"
]
}, {
"description": "Path to the main file within the upload.",
"dtypeStr": "C",
"name": "main_file",
"shape": [],
"superNames": [
"section_calculation_info"
]
}, {
"description": "An array of the dimension of number_of_atoms where each atom (identified by the index in the array) is assigned to an atom-centered basis set, for this section_single_configuration_calculation. The actual definition of the atom-centered basis set is in the section_basis_set_atom_centered that is referred to by this metadata.",
"dtypeStr": "r",
......@@ -2698,89 +2623,6 @@
"superNames": [
"accessory_info"
]
}, {
"description": "Status returned by the first parser that translated the main_file_uri",
"dtypeStr": "C",
"name": "parse_status",
"shape": [],
"superNames": [
"section_calculation_info"
],
"values": {
"ParseFailure": "The parser failed to parse this main file",
"ParseSkipped": "The parser skipped this main file",
"ParseSuccess": "Parsing was successfull (does not mean that the file is valid or meaningful, simply that the parser could process it)",
"ParseWithWarnings": "The Parser had serious warnings"
}
}, {
"description": "Information about the used archive processing steps and their execution.",
"kindStr": "type_section",
"name": "section_archive_processing_info",
"repeats": true,
"superNames": [
"section_calculation_info"
]
}, {
"description": "Name of the applied archive processing program.",
"dtypeStr": "C",
"name": "archive_processor_name",
"shape": [],
"superNames": [
"section_archive_processing_info"
]
}, {
"description": "The main error during execution of the archive processing program that failed the program.",
"dtypeStr": "C",
"name": "archive_processor_error",
"shape": [],
"superNames": [
"section_archive_processing_info"
]
}, {
"description": "Number of warnings during execution of the archive processing program.",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "archive_processor_warning_number",
"superNames": [
"section_archive_processing_info"
]
}, {
"description": "Warnings during execution of the archive processing program.",
"dtypeStr": "C",
"name": "archive_processor_warnings",
"shape": [ "archive_processor_warning_number" ],
"superNames": [
"section_archive_processing_info"
]
}, {
"description": "Status returned by archive processing program.",
"dtypeStr": "C",
"name": "archive_processor_status",
"shape": [],
"superNames": [
"section_archive_processing_info"
],
"values": {
"Failure": "The program failed.",
"Success": "The program was successful.",
"WithWarnings": "The program had serious warnings"
}
}, {
"description": "id of the parser used to extract this information",
"dtypeStr": "C",
"name": "parser_id",
"shape": [],
"superNames": [
"section_calculation_info"
]
}, {
"description": "name of the parser used to extract this information",
"dtypeStr": "C",
"name": "parser_name",
"shape": [],
"superNames": [
"section_calculation_info"
]
}, {
"description": "This field is used for debugging messages of the parsing program associated with a run, see section_run.",
"dtypeStr": "C",
......@@ -3213,11 +3055,6 @@
"kindStr": "type_section",
"name": "section_restricted_uri",
"superNames": []
}, {
"description": "Information on this calculation",
"kindStr": "type_section",
"name": "section_calculation_info",
"superNames": []
}, {
"description": "Section that describes the relationship between different section_single_configuration_calculation sections.\n\nFor instance, one calculation is a perturbation performed using a self-consistent field (SCF) calculation as starting point, or a simulated system is partitioned in regions with different but connected Hamiltonians (e.g., QM/MM, or a region treated via Kohn-Sham DFT embedded into a region treated via orbital-free DFT).\n\nThe kind of relationship between the calculation defined in this section and the referenced one is described by calculation_to_calculation_kind. The referenced section_single_configuration_calculation is identified via calculation_to_calculation_ref (typically used for a section_single_configuration_calculation in the same section_run) or calculation_to_calculation_external_url.",
"kindStr": "type_section",
......@@ -3757,24 +3594,6 @@
"superNames": [
"settings_smearing"
]
}, {
"description": "Identifier used in the source of this calculation. This is an uri like string, with a prefix identifying the source. For example `aflow:<aflow_uid>, `oqmd:<>`, `materials-project:<>`...",
"dtypeStr": "C",
"name": "source_id",
"repeats": true,
"shape": [],
"superNames": [
"section_calculation_info"
]
}, {
"description": "Link to a webpage describing the object, material,... within the project that calculated this of this calculation. For example a link to aflow lib calculation, oqmd or material project material",
"dtypeStr": "C",
"name": "source_link",
"repeats": true,
"shape": [],
"superNames": [
"section_calculation_info"
]
}, {
"derived": true,
"description": "Specifies the International Union of Crystallography (IUC) number of the 3D space group of this system.",
......
......@@ -420,14 +420,14 @@
}, {
"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",
"name": "repository_upload_date",
"superNames": [
"section_repository_info"
]
}, {
"description": "Unique ID of the upload 'block' (upload could have been split into many archives)",
"dtypeStr": "i",
"name": "upload_id",
"name": "repository_upload_id",
"superNames": [
"section_repository_info"
]
......
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