psi: initial Psi4 Mol extensions

qc_schema/ext/molecule-psi4.py

@@ -0,0 +1,83 @@
+"""
+The json-schema extension defining Psi4 Molecules
+
+"""
+molecule = {
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "properties": {
+        "psi4:elez": {
+            "description": "(nat, ) atomic numbers, nuclear charge for atoms.",
+            "type": "array",
+            "items": {
+                "type": "number",
+                "multipleOf": 1.0
+            }
+        },
+        "psi4:elea": {
+            "description": "(nat, ) mass numbers for atoms, if known isotope, else -1.",
+            "type": "array",
+            "items": {
+                "type": "number",
+                "multipleOf": 1.0
+            }
+        },
+        "psi4:elbl": {
+            "description": "(nat, ) atom labels with any tagging information from element spec.",
+            "type": "array",
+            "items": {
+                "type": "string"
+            }
+        },
+        "psi4:units": {
+            "description": "Units for `geometry`.",
+            "type": "string",
+            "enum": ["Angstrom", "Bohr"]
+        },
+        "psi4:input_units_to_au": {
+            "description": "If `units='Angstrom'`, overrides consumer's value for [A]-->[a0] conversion.",
+            "type": "number"
+        },
+        "psi4:fragment_files": {
+            "description": "(nfr, ) lowercased names of efp fragment files (no path info).",
+            "type": "array",
+            "items": {
+                "type": "string"
+            }
+        },
+        "psi4:hint_types": {
+            "description": "(nfr, ) type of fragment orientation hint.",
+            "type": "string",
+            "enum": ["xyzabc", "points"]
+        },
+        "psi4:geom_hints": {
+            "description": "(nfr, ) inner lists have length 6 (xyzabc; to orient the center) or
+                            9 (points; to orient the first three atoms) of the EFP fragment.",
+            "type": "array",
+            "items": {
+                "type": "array",
+                "items": {
+                    "type": "number"
+                }
+            }
+        },
+        "psi4:geom_unsettled": {
+            "description": "(nat, )  all-string Cartesian and/or zmat anchor and value contents.",
+            "type": "array",
+            "items": {
+                "type": "string"
+            }
+        },
+        "psi4:variables": {
+            "description": "(nvar, 2) pairs of variables (str) and values (float). May be incomplete.",
+            "type": "array",
+            "items": {
+                "type": "array",
+                "items": {
+                    "type": "string",
+                }
+            }
+        }
+    },
+    "required": ["symbols", "geometry"],
+    "description": "The physical cartesian representation of the molecular system"
+}