Update Q-Chem schema

src/quacc/calculators/qchem/io.py

@@ -6,6 +6,7 @@
 from typing import TYPE_CHECKING
 
 from ase import units
+from emmet.core.qc_tasks import TaskDoc
 from emmet.core.tasks import _parse_custodian
 from pymatgen.io.qchem.inputs import QCInput
 from pymatgen.io.qchem.outputs import (
@@ -68,23 +69,20 @@ def read_qchem(directory: Path | str = ".") -> tuple[Results, list[float]]:
     """
     directory = Path(directory)
 
-    qc_input = QCInput.from_file(directory / "mol.qin")
-    qc_output = QCOutput(directory / "mol.qout").data
+    task_doc = TaskDoc.from_directory(directory).model_dump()
+    qc_output = task_doc["output"]
 
     results: Results = {
         "energy": qc_output["final_energy"] * units.Hartree,
-        "qc_output": qc_output,
-        "qc_input": qc_input.as_dict(),
+        "taskdoc": task_doc,
         "custodian": _parse_custodian(directory),
     }
 
     # Parse thermo properties
     if "total_enthalpy" in qc_output:
-        results["enthalpy"] = qc_output["total_enthalpy"] * (units.kcal / units.mol)
+        results["enthalpy"] = qc_output["enthalpy"] * (units.kcal / units.mol)
     if "total_entropy" in qc_output:
-        results["entropy"] = qc_output["total_entropy"] * (
-            0.001 * units.kcal / units.mol
-        )
+        results["entropy"] = qc_output["entropy"] * (0.001 * units.kcal / units.mol)
 
     # Read the gradient scratch file in 8 byte chunks
     grad_scratch = directory / "131.0"

src/quacc/calculators/qchem/qchem.py

@@ -41,8 +41,7 @@ class QChem(FileIOCalculator):
         "hessian",
         "enthalpy",
         "entropy",
-        "qc_output",
-        "qc_input",
+        "taskdoc",
         "custodian",
     ]
     results: ClassVar[Results] = {}

tests/core/calculators/qchem/test_qchem.py

@@ -250,8 +250,8 @@ def test_qchem_read_results_freq(tmp_path, monkeypatch, test_atoms):
     assert calc.prev_orbital_coeffs is not None
     assert len(calc.results["hessian"]) == 42
     assert len(calc.results["hessian"][0]) == 42
-    assert calc.results["qc_output"]["frequencies"][0] == -340.2
-    assert len(calc.results["qc_output"]["frequencies"]) == 36
-    assert len(calc.results["qc_output"]["frequency_mode_vectors"]) == 36
-    assert len(calc.results["qc_output"]["frequency_mode_vectors"][0]) == 14
-    assert len(calc.results["qc_output"]["frequency_mode_vectors"][0][0]) == 3
+    assert calc.results["taskdoc"]["output"]["frequencies"][0] == -340.2
+    assert len(calc.results["taskdoc"]["output"]["frequencies"]) == 36
+    assert len(calc.results["taskdoc"]["output"]["frequency_mode_vectors"]) == 36
+    assert len(calc.results["taskdoc"]["output"]["frequency_mode_vectors"][0]) == 14
+    assert len(calc.results["taskdoc"]["output"]["frequency_mode_vectors"][0][0]) == 3

tests/core/recipes/qchem_recipes/test_qchem_recipes.py

@@ -327,11 +327,11 @@ def test_freq_job_v1(monkeypatch, tmp_path, test_atoms):
     assert output["results"]["energy"] == pytest.approx(-605.6859554019 * units.Hartree)
     assert output["results"].get("hessian") is not None
     assert output["results"]["enthalpy"] == pytest.approx(
-        output["results"]["qc_output"]["total_enthalpy"] * (units.kcal / units.mol)
+        output["results"]["taskdoc"]["output"]["total_enthalpy"] * (units.kcal / units.mol)
     )
     assert (
         output["results"]["entropy"]
-        == output["results"]["qc_output"]["total_entropy"]
+        == output["results"]["taskdoc"]["output"]["total_entropy"]
         * 0.001
         * units.kcal
         / units.mol