Commit 1ff10137 authored by Martina Stella's avatar Martina Stella
Browse files

adding metainfo related to calculation time

parent ba15c871
......@@ -70,7 +70,34 @@
"superNames": [
"section_run"
]
}, {
"description": "castep_Initialisation_time",
"dtypeStr": "f",
"name": "castep_initialisation_time",
"shape": [],
"superNames": [
"castep_section_time"
]
}, {
"description": "castep_calculation_time",
"dtypeStr": "f",
"name": "castep_calculation_time",
"shape": [],
"superNames": [
"castep_section_time"
]
}, {
"description": "castep_finalisation_time",
"dtypeStr": "f",
"name": "castep_finalisation_time",
"shape": [],
"superNames": [
"castep_section_time"
]
}, {
"description": "XC functional in CASTEP convention",
"dtypeStr": "C",
"name": "castep_functional_name",
......@@ -174,7 +201,7 @@
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "Temporary storing stress tensor components",
"dtypeStr": "C",
......@@ -340,11 +367,7 @@
"superNames": [
"section_run"
]
},
{
}, {
"description": "Total electronic energy calculated with XC_method_scf during the scf iterations is stored in a list",
"dtypeStr": "f",
"name": "energy_total_scf_iteration_list",
......@@ -373,6 +396,13 @@
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "-",
"kindStr": "type_section",
"name": "castep_section_time",
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "-",
"kindStr": "type_section",
......
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