Add default for properties origin at the COC

docs/source/changelog.rst

@@ -39,6 +39,7 @@ New Features
 
 Enhancements
 ++++++++++++
+- (:pr:`483`) Psi4 - impose origin_properties=["nuclear_charge"] on all calcs. @jaclark5
 
 Bug Fixes
 +++++++++

qcengine/programs/psi4.py

@@ -165,6 +165,11 @@ def compute(self, input_model: "AtomicInput", config: "TaskConfig") -> "AtomicRe
             if (input_model.molecule.molecular_multiplicity != 1) and ("reference" not in caseless_keywords):
                 input_model.keywords["reference"] = "uhf"
 
+            # Set default properties_origin to COM if not already specified
+            #   TODO also only if fix_com+fix_orientation
+            if "properties_origin" not in caseless_keywords:
+                input_model.keywords["properties_origin"] = ["NUCLEAR_CHARGE"]
+
             # Old-style JSON-based command line
             if pversion < parse_version("1.4a2.dev160"):
 

qcengine/programs/tests/test_programs.py

@@ -130,6 +130,90 @@ def test_psi4_ref_switch():
     assert ret.properties.calcinfo_nbeta == 1
 
 
+@using("psi4")
+def test_psi4_properties_origin_com():
+    """Test that properties_origin defaults to ['COM'] when not specified"""
+    inp = AtomicInput(
+        **{
+            "molecule": {"symbols": ["Li"], "geometry": [0, 0, 0]},
+            "driver": "energy",
+            "model": {"method": "SCF", "basis": "sto-3g"},
+            "keywords": {"scf_type": "df", "properties_origin": ["COM"]},  # No properties_origin specified
+        }
+    )
+
+    ret = qcng.compute(inp, "psi4", raise_error=True, return_dict=False)
+
+    assert ret.success is True
+    assert ret.keywords["properties_origin"] == ["COM"]
+
+
+@using("psi4")
+def test_psi4_properties_origin_default_nuclear_charge():
+    """Test that explicit properties_origin setting is preserved"""
+    inp = AtomicInput(
+        **{
+            "molecule": {"symbols": ["Li"], "geometry": [0, 0, 0]},
+            "driver": "energy",
+            "model": {"method": "SCF", "basis": "sto-3g"},
+            "keywords": {"scf_type": "df"},
+        }
+    )
+
+    ret = qcng.compute(inp, "psi4", raise_error=True, return_dict=False)
+
+    assert ret.success is True
+    assert "properties_origin" in ret.keywords
+    assert ret.keywords["properties_origin"] == ["NUCLEAR_CHARGE"]
+
+
+@using("psi4")
+def test_psi4_properties_origin_origin():
+    """Test that explicit properties_origin setting is preserved"""
+    inp = AtomicInput(
+        **{
+            "molecule": {"symbols": ["Li"], "geometry": [0, 0, 0]},
+            "driver": "energy",
+            "model": {"method": "SCF", "basis": "sto-3g"},
+            "keywords": {"scf_type": "df", "properties_origin": [0, 0, 0]},
+        }
+    )
+
+    ret = qcng.compute(inp, "psi4", raise_error=True, return_dict=False)
+
+    assert ret.success is True
+    assert ret.keywords["properties_origin"] == [0, 0, 0]
+
+
+@using("psi4")
+@pytest.mark.parametrize("propori", [
+[0, 0, 0], [1, 1, 1], ["com"], ["COM"], ["NUCLEAR_CHARGE"], None])
+def test_psi4_properties_origin(propori):
+    mol = Molecule.from_data("""
+H 0 0 0
+F 0 0 0.917
+""")
+    kw = {}
+    if propori is not None:
+        kw["properties_origin"] = propori
+    inp = AtomicInput(
+        **{
+            "molecule": mol,
+            "driver": "energy",
+            "model": {"method": "SCF", "basis": "sto-3g"},
+            "keywords": kw,
+        }
+    )
+
+    ret = qcng.compute(inp, "psi4", raise_error=True, return_dict=False)
+
+    assert ret.success is True
+    if propori is None:
+        assert ret.keywords["properties_origin"] == ["NUCLEAR_CHARGE"]
+    else:
+        assert ret.keywords["properties_origin"] == propori
+
+
 @using("rdkit")
 @pytest.mark.parametrize("method", ["UFF", "MMFF94", "MMFF94s"])
 def test_rdkit_task(method):