Commit f8966b57 authored by Franz Knuth's avatar Franz Knuth
Browse files

common: added metadata to indicate convergence

fhi_aims: added metadata to indicate convergence
parent 094d9594
......@@ -40,8 +40,7 @@
"repeats": true,
"superNames": [
"section_single_configuration_calculation"
],
"units": "N"
]
}, {
"description": "Forces on the atoms as minus gradient of energy_total.",
"dtypeStr": "f",
......@@ -1352,6 +1351,14 @@
"superNames": [
"section_run"
]
}, {
"description": "Determines whether a run is converged.",
"dtypeStr": "b",
"name": "run_converged",
"shape": [],
"superNames": [
"section_run"
]
}, {
"description": "Hosts that did run this simulation, this is a mapping, host->json value that might give extra program dependent information on how that host is used",
"dtypeStr": "D",
......@@ -1619,6 +1626,14 @@
"configuration_core"
],
"units": "m"
}, {
"description": "Determines whether a single configuration calculation is converged.",
"dtypeStr": "b",
"name": "single_configuration_calculation_converged",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "Reference to the method used for the calculation",
"dtypeStr": "r",
......
......@@ -555,6 +555,14 @@
"superNames": [
"section_run"
]
}, {
"description": "Determines whether a run is converged.",
"dtypeStr": "C",
"name": "fhi_aims_run_converged",
"shape": [],
"superNames": [
"section_run"
]
}, {
"description": "-",
"dtypeStr": "C",
......@@ -636,5 +644,13 @@
"superNames": [
"section_run"
]
}, {
"description": "Determines whether a single configuration calculation is converged.",
"dtypeStr": "C",
"name": "fhi_aims_single_configuration_calculation_converged",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}]
}
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