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psi: initial Psi4 Mol extensions #44

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merged 2 commits into from
Oct 19, 2018
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psi: initial Psi4 Mol extensions #44

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psi: initial Psi4 Mol extensions
loriab Apr 16, 2018
9cf3dff
expand Molecule schema contents
loriab Oct 17, 2018
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27 changes: 27 additions & 0 deletions qcschema/dev/molecule.py
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Original file line number Diff line number Diff line change
Expand Up @@ -29,6 +29,29 @@
"type": "number"
}
},
"atomic_number": {
"description": "(nat, ) atomic numbers, nuclear charge for atoms.",
"type": "array",
"items": {
"type": "number",
"multipleOf": 1.0
}
},
"mass_numbers": {
"description": "(nat, ) mass numbers for atoms, if known isotope, else -1.",
"type": "array",
"items": {
"type": "number",
"multipleOf": 1.0
}
},
"atom_labels": {
"description": "(nat, ) atom labels with any user tagging information.",
"type": "array",
"items": {
"type": "string"
}
},
"name": {
"description": "The name of the molecule.",
"type": "string"
Expand Down Expand Up @@ -106,6 +129,10 @@
"type": "boolean",
"default": False
},
"fix_symmetry":{
"description": "Maximal point group symmetry which `geometry` should be treated. Lowercase.",
"type": "string"
},
"provenance": {
"type": "object",
"$ref": "#/definitions/provenance"
Expand Down