"description":"Nomad archive id for this calculation.",
"dtypeStr":"C",
"name":"archive_id",
"shape":[],
"superNames":[
"section_calculation_info"
]
},{
"description":"nomad uri identifying the main file corresponding to this calculation",
"dtypeStr":"C",
...
...
@@ -2120,6 +2152,14 @@
"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",
...
...
@@ -2664,7 +2704,7 @@
"accessory_info"
]
},{
"description":"Status returned by the first parser that thranslated the main_file_uri",
"description":"Status returned by the first parser that translated the main_file_uri",
"dtypeStr":"C",
"name":"parse_status",
"shape":[],
...
...
@@ -2677,6 +2717,59 @@
"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",