MRCC recipes

tests/core/recipes/mrcc_recipes/conftest.py

@@ -0,0 +1,25 @@
+from __future__ import annotations
+
+from pathlib import Path
+
+import pytest
+
+FILE_DIR = Path(__file__).parent
+MRCC_DIR = Path(FILE_DIR, "mrcc_run")
+
+
+def mock_execute(self, directory, *args, **kwargs):
+    import gzip
+
+    with (
+        gzip.open(MRCC_DIR / "mrcc.out.gz", "rb") as f,
+        open(Path(directory, "mrcc.out"), "wb") as out,
+    ):
+        out.write(f.read())
+
+
+@pytest.fixture(autouse=True)
+def patch_execute(monkeypatch):
+    from quacc.calculators.mrcc.mrcc import MrccTemplate
+
+    monkeypatch.setattr(MrccTemplate, "execute", mock_execute)

tests/core/recipes/mrcc_recipes/test_mrcc_recipes.py

@@ -0,0 +1,108 @@
+from __future__ import annotations
+
+from pathlib import Path
+
+import pytest
+from ase import Atoms
+
+from quacc import change_settings
+from quacc.recipes.mrcc._base import prep_calculator, run_and_summarize
+from quacc.recipes.mrcc.core import static_job
+
+FILE_DIR = Path(__file__).parent
+
+
+def test_static_job(tmp_path):
+    atoms = Atoms("H2O", positions=[[1.0, 0.0, 0.0], [2.0, 0.0, 0.0], [3.0, 0.0, 0.0]])
+    with change_settings({"RESULTS_DIR": tmp_path}):
+        output = static_job(
+            atoms,
+            charge=0,
+            spin_multiplicity=1,
+            method="SCAN",
+            basis="def2-TZVP",
+            calc="PBE",
+        )
+    assert output["natoms"] == len(atoms)
+    assert output["parameters"]["basis"] == "def2-TZVP"
+    assert output["parameters"]["calc"] == "PBE"
+    assert output["parameters"]["symm"] == "off"
+    assert output["parameters"]["charge"] == 0
+    assert output["parameters"]["mult"] == 1
+    assert output["spin_multiplicity"] == 1
+    assert output["charge"] == 0
+    assert output["results"]["energy"] == pytest.approx(-2061.4010013440234)
+
+    # Check if it runs without specifying anything besides atoms
+    atoms = Atoms("H2O", positions=[[1.0, 0.0, 0.0], [2.0, 0.0, 0.0], [3.0, 0.0, 0.0]])
+    with change_settings({"RESULTS_DIR": tmp_path}):
+        output = static_job(atoms)
+
+    assert output["results"]["energy"] == pytest.approx(-2061.4010013440234)
+
+
+def test_run_and_summarize(tmp_path):
+    atoms = Atoms("H2O", positions=[[1.0, 0.0, 0.0], [2.0, 0.0, 0.0], [3.0, 0.0, 0.0]])
+
+    with change_settings({"RESULTS_DIR": tmp_path}):
+        output = run_and_summarize(
+            atoms,
+            charge=0,
+            spin_multiplicity=1,
+            default_inputs={"calc": "PBE", "basis": "def2-tzvp", "symm": "off"},
+        )
+    assert output["natoms"] == len(atoms)
+    assert output["parameters"]["basis"] == "def2-tzvp"
+    assert output["parameters"]["calc"] == "PBE"
+    assert output["parameters"]["charge"] == 0
+    assert output["parameters"]["mult"] == 1
+    assert output["spin_multiplicity"] == 1
+    assert output["charge"] == 0
+    assert output["results"]["energy"] == pytest.approx(-2061.4010013440234)
+
+
+def test_prep_calculator():
+    with pytest.raises(
+        ValueError,
+        match="For spin_multiplicity > 1, scftype keyword must be specified in mrccinput",
+    ):
+        calc = prep_calculator(
+            spin_multiplicity=2,
+            default_inputs={"calc": "PBE", "basis": "def2-tzvp", "symm": "off"},
+        )
+
+    with pytest.raises(
+        ValueError,
+        match="For spin_multiplicity > 1, scftype must not be set to RHF or RKS",
+    ):
+        calc = prep_calculator(
+            spin_multiplicity=2,
+            default_inputs={
+                "calc": "HF",
+                "basis": "def2-tzvp",
+                "symm": "off",
+                "scftype": "RHF",
+            },
+        )
+
+    calc = prep_calculator(
+        charge=2,
+        spin_multiplicity=1,
+        default_inputs={"calc": "HF", "basis": "def2-tzvp"},
+        input_swaps={
+            "calc": "PBE",
+            "basis": "def2-SVP",
+            "dfbasis_scf": """atomtype
+H: def2-SVP
+O: def2-SVP""",
+        },
+    )
+    ref_parameters = {
+        "calc": "PBE",
+        "basis": "def2-SVP",
+        "dfbasis_scf": "atomtype\nH: def2-SVP\nO: def2-SVP",
+        "charge": 2,
+        "mult": 1,
+    }
+
+    assert calc.parameters == ref_parameters