fixing orca meta info (positions in m, duplicated energy_total_scf

parent eb432f68
......@@ -84,7 +84,8 @@
"shape": [],
"superNames": [
"x_orca_final_geometry"
]
],
"units": "m"
}, {
"description": "-",
"dtypeStr": "f",
......@@ -94,7 +95,7 @@
"superNames": [
"x_orca_atom_positions"
],
"units": "angstrom"
"units": "m"
}, {
"description": "-",
"dtypeStr": "f",
......@@ -103,7 +104,8 @@
"shape": [],
"superNames": [
"x_orca_final_geometry"
]
],
"units": "m"
}, {
"description": "-",
"dtypeStr": "f",
......@@ -113,7 +115,7 @@
"superNames": [
"x_orca_atom_positions"
],
"units": "angstrom"
"units": "m"
}, {
"description": "-",
"dtypeStr": "f",
......@@ -122,7 +124,8 @@
"shape": [],
"superNames": [
"x_orca_final_geometry"
]
],
"units": "m"
}, {
"description": "-",
"dtypeStr": "f",
......@@ -132,7 +135,7 @@
"superNames": [
"x_orca_atom_positions"
],
"units": "angstrom"
"units": "m"
}, {
"description": "positions of an atom",
"kindStr": "type_section",
......@@ -140,13 +143,6 @@
"superNames": [
"section_system"
]
}, {
"description": "XC functional",
"kindStr": "type_section",
"name": "x_orca_section_functionals",
"superNames": [
"section_method"
]
}, {
"description": "-",
"dtypeStr": "C",
......@@ -552,15 +548,6 @@
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "-",
"dtypeStr": "C",
"name": "x_orca_XC_functional_type",
"repeats": true,
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "-",
"dtypeStr": "f",
......@@ -889,7 +876,8 @@
"name": "x_orca_last_energy_change",
"repeats": true,
"shape": [],
"superNames": ["section_scf_iteration"
"superNames": [
"section_scf_iteration"
]
}, {
"description": "-",
......@@ -1585,13 +1573,11 @@
"section_method"
]
}, {
"description": "-",
"dtypeStr": "f",
"name": "energy_total_scf_iteration",
"repeats": true,
"shape": [],
"description": "XC functional",
"kindStr": "type_section",
"name": "x_orca_section_functionals",
"superNames": [
"section_scf_iteration"
"section_method"
]
}, {
"description": "-",
......@@ -1854,6 +1840,15 @@
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "-",
"dtypeStr": "C",
"name": "x_orca_XC_functional_type",
"repeats": true,
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "-",
"dtypeStr": "f",
......
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