Commit f1b7735d authored by Franz Knuth's avatar Franz Knuth
Browse files

common: extended metadata to convergence of geometry optimizations

fhi_aims: extended metadata to convergence of geometry optimizations
parent eb895902
......@@ -952,6 +952,14 @@
"superNames": [
"error_estimate_partial"
]
}, {
"description": "Determines whether a geometry optimization is converged.",
"dtypeStr": "b",
"name": "geometry_optimization_converged",
"shape": [],
"superNames": [
"section_run"
]
}, {
"description": "Assignent, for each section_basis_set, of a basis set (as given in section_basis_set_atom_centered) to an atom.",
"dtypeStr": "r",
......@@ -1351,14 +1359,6 @@
"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",
......
......@@ -539,6 +539,14 @@
"section_system_description"
],
"units": "m"
}, {
"description": "Determines whether a geoemtry optimization is converged.",
"dtypeStr": "C",
"name": "fhi_aims_geometry_optimization_converged",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "-",
"dtypeStr": "C",
......@@ -604,14 +612,6 @@
"superNames": [
"section_run"
]
}, {
"description": "Determines whether a run is converged.",
"dtypeStr": "C",
"name": "fhi_aims_run_converged",
"shape": [],
"superNames": [
"section_run"
]
}, {
"description": "-",
"dtypeStr": "C",
......@@ -704,7 +704,7 @@
"name": "fhi_aims_single_configuration_calculation_converged",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
"section_scf_iteration"
]
}]
}
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