Streamline quasi-IRC handling (#2373)

Addresses #2324. - Removes the old `quasi_irc_job` from Q-Chem - Renames `quasi_irc_perturb_job` to `quasi_irc_job` --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Quantum-Accelerators · Jul 29, 2024 · ecbc1d0 · ecbc1d0
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diff --git a/docs/user/recipes/recipes_list.md b/docs/user/recipes/recipes_list.md
@@ -141,13 +141,13 @@ The list of available quacc recipes is shown below. The "Req'd Extras" column sp
 
 <center>
 
-| Name                       | Decorator       | Documentation                                         | Req'd Extras |
-| -------------------------- | --------------- | ----------------------------------------------------- | ------------ |
-| ORCA Static                | `#!Python @job` | [quacc.recipes.orca.core.static_job][]                |              |
-| ORCA Relax                 | `#!Python @job` | [quacc.recipes.orca.core.relax_job][]                 |              |
-| ORCA Freq                  | `#!Python @job` | [quacc.recipes.orca.core.freq_job][]                  |              |
-| ORCA ASE Relax             | `#!Python @job` | [quacc.recipes.orca.core.ase_relax_job][]             |              |
-| ORCA ASE Quasi-IRC Perturb | `#!Python @job` | [quacc.recipes.orca.core.ase_quasi_irc_perturb_job][] |              |
+| Name               | Decorator       | Documentation                                 | Req'd Extras |
+| ------------------ | --------------- | --------------------------------------------- | ------------ |
+| ORCA Static        | `#!Python @job` | [quacc.recipes.orca.core.static_job][]        |              |
+| ORCA Relax         | `#!Python @job` | [quacc.recipes.orca.core.relax_job][]         |              |
+| ORCA Freq          | `#!Python @job` | [quacc.recipes.orca.core.freq_job][]          |              |
+| ORCA ASE Relax     | `#!Python @job` | [quacc.recipes.orca.core.ase_relax_job][]     |              |
+| ORCA ASE Quasi-IRC | `#!Python @job` | [quacc.recipes.orca.core.ase_quasi_irc_job][] |              |
 
 </center>
 
@@ -173,15 +173,14 @@ The list of available quacc recipes is shown below. The "Req'd Extras" column sp
 
 <center>
 
-| Name                     | Decorator       | Documentation                                    | Req'd Extras   |
-| ------------------------ | --------------- | ------------------------------------------------ | -------------- |
-| Q-Chem Static            | `#!Python @job` | [quacc.recipes.qchem.core.static_job][]          |                |
-| Q-Chem Relax             | `#!Python @job` | [quacc.recipes.qchem.core.relax_job][]           |                |
-| Q-Chem Frequency         | `#!Python @job` | [quacc.recipes.qchem.core.freq_job][]            |                |
-| Q-Chem TS                | `#!Python @job` | [quacc.recipes.qchem.ts.ts_job][]                | `quacc[sella]` |
-| Q-Chem IRC               | `#!Python @job` | [quacc.recipes.qchem.ts.irc_job][]               | `quacc[sella]` |
-| Q-Chem Quasi IRC         | `#!Python @job` | [quacc.recipes.qchem.ts.quasi_irc_job][]         | `quacc[sella]` |
-| Q-Chem Quasi IRC Perturb | `#!Python @job` | [quacc.recipes.qchem.ts.quasi_irc_perturb_job][] | `quacc[sella]` |
+| Name             | Decorator       | Documentation                            | Req'd Extras   |
+| ---------------- | --------------- | ---------------------------------------- | -------------- |
+| Q-Chem Static    | `#!Python @job` | [quacc.recipes.qchem.core.static_job][]  |                |
+| Q-Chem Relax     | `#!Python @job` | [quacc.recipes.qchem.core.relax_job][]   |                |
+| Q-Chem Frequency | `#!Python @job` | [quacc.recipes.qchem.core.freq_job][]    |                |
+| Q-Chem TS        | `#!Python @job` | [quacc.recipes.qchem.ts.ts_job][]        | `quacc[sella]` |
+| Q-Chem IRC       | `#!Python @job` | [quacc.recipes.qchem.ts.irc_job][]       | `quacc[sella]` |
+| Q-Chem Quasi IRC | `#!Python @job` | [quacc.recipes.qchem.ts.quasi_irc_job][] | `quacc[sella]` |
 
 </center>
 

diff --git a/src/quacc/recipes/orca/core.py b/src/quacc/recipes/orca/core.py
@@ -293,7 +293,7 @@ def ase_relax_job(
 
 
 @job
-def ase_quasi_irc_perturb_job(
+def ase_quasi_irc_job(
     atoms: Atoms,
     mode: list[list[float]] | NDArray,
     perturb_magnitude: float = 0.6,
@@ -368,6 +368,6 @@ def ase_quasi_irc_perturb_job(
         input_swaps=orcasimpleinput,
         block_swaps=orcablocks,
         opt_params=opt_params,
-        additional_fields={"name": "ORCA ASE Quasi-IRC perturbed optimization"},
+        additional_fields={"name": "ORCA ASE Quasi-IRC optimization"},
         copy_files=copy_files,
     )
diff --git a/src/quacc/recipes/qchem/ts.py b/src/quacc/recipes/qchem/ts.py
@@ -7,29 +7,23 @@
 
 from monty.dev import requires
 
-from quacc import change_settings, job, strip_decorator
+from quacc import job
 from quacc.atoms.core import perturb
 from quacc.recipes.qchem._base import run_and_summarize_opt
-from quacc.recipes.qchem.core import _BASE_SET, relax_job
+from quacc.recipes.qchem.core import _BASE_SET
 from quacc.utils.dicts import recursive_dict_merge
 
 has_sella = bool(find_spec("sella"))
 if has_sella:
     from sella import IRC, Sella
 
 if TYPE_CHECKING:
-    from typing import Any, Literal
+    from typing import Literal
 
     from ase.atoms import Atoms
     from numpy.typing import NDArray
 
-    from quacc.types import (
-        Filenames,
-        OptParams,
-        OptSchema,
-        QchemQuasiIRCSchema,
-        SourceDirectory,
-    )
+    from quacc.types import Filenames, OptParams, OptSchema, SourceDirectory
 
 
 @job
@@ -170,72 +164,6 @@ def irc_job(
 @job
 @requires(has_sella, "Sella must be installed. Refer to the quacc documentation.")
 def quasi_irc_job(
-    atoms: Atoms,
-    charge: int = 0,
-    spin_multiplicity: int = 1,
-    direction: Literal["forward", "reverse"] = "forward",
-    method: str = "wb97mv",
-    basis: str = "def2-svpd",
-    irc_job_kwargs: dict[str, Any] | None = None,
-    relax_job_kwargs: dict[str, Any] | None = None,
-    copy_files: SourceDirectory | dict[SourceDirectory, Filenames] | None = None,
-) -> QchemQuasiIRCSchema:
-    """
-    Quasi-IRC optimize a molecular structure. Runs `irc_job` for 10 steps (default)
-    followed by `relax_job`.
-
-    Parameters
-    ----------
-    atoms
-        Atoms object.
-    charge
-        Charge of the system.
-    spin_multiplicity
-        Multiplicity of the system.
-    direction
-        Direction of the IRC. Should be "forward" or "reverse".
-    irc_job_kwargs
-        Dictionary of kwargs for the `irc_job`.
-    relax_job_kwargs
-        Dictionary of kwargs for the `relax_job`.
-    copy_files
-        Files to copy (and decompress) from source to the runtime directory.
-
-    Returns
-    -------
-    OptSchema
-        Dictionary of results from [quacc.schemas.ase.Summarize.opt][]
-    """
-    irc_job_defaults = {
-        "charge": charge,
-        "spin_multiplicity": spin_multiplicity,
-        "direction": direction,
-        "method": method,
-        "basis": basis,
-        "opt_params": {"max_steps": 10},
-        "copy_files": copy_files,
-    }
-    relax_job_defaults = {
-        "charge": charge,
-        "spin_multiplicity": spin_multiplicity,
-        "method": method,
-        "basis": basis,
-    }
-    irc_job_kwargs = recursive_dict_merge(irc_job_defaults, irc_job_kwargs)
-    relax_job_kwargs = recursive_dict_merge(relax_job_defaults, relax_job_kwargs)
-
-    with change_settings({"CHECK_CONVERGENCE": False}):
-        irc_summary = strip_decorator(irc_job)(atoms, **irc_job_kwargs)
-
-    relax_summary = strip_decorator(relax_job)(irc_summary["atoms"], **relax_job_kwargs)
-    relax_summary["initial_irc"] = irc_summary
-
-    return relax_summary
-
-
-@job
-@requires(has_sella, "Sella must be installed. Refer to the quacc documentation.")
-def quasi_irc_perturb_job(
     atoms: Atoms,
     mode: list[list[float]] | NDArray,
     perturb_magnitude: float = 0.6,

diff --git a/tests/core/recipes/orca_recipes/test_orca_recipes.py b/tests/core/recipes/orca_recipes/test_orca_recipes.py
@@ -7,7 +7,7 @@
 from ase.build import molecule
 
 from quacc.recipes.orca.core import (
-    ase_quasi_irc_perturb_job,
+    ase_quasi_irc_job,
     ase_relax_job,
     freq_job,
     relax_job,
@@ -172,14 +172,14 @@ def test_freq_job(tmp_path, monkeypatch):
 
 
 @pytest.mark.skipif(os.name == "nt", reason="mpirun not available on Windows")
-def test_ase_quasi_irc_perturb_job(tmp_path, monkeypatch):
+def test_ase_quasi_irc_job(tmp_path, monkeypatch):
     monkeypatch.chdir(tmp_path)
 
     atoms = molecule("H2")
 
     mode = [[0.0, 0.0, 0.1], [0.0, 0.1, 0.0]]
 
-    output = ase_quasi_irc_perturb_job(
+    output = ase_quasi_irc_job(
         atoms,
         mode,
         charge=0,

diff --git a/tests/core/recipes/qchem_recipes/mocked/test_qchem_recipes.py b/tests/core/recipes/qchem_recipes/mocked/test_qchem_recipes.py
@@ -15,7 +15,7 @@
 from quacc.atoms.core import check_charge_and_spin
 from quacc.calculators.qchem import QChem
 from quacc.recipes.qchem.core import freq_job, relax_job, static_job
-from quacc.recipes.qchem.ts import irc_job, quasi_irc_job, quasi_irc_perturb_job, ts_job
+from quacc.recipes.qchem.ts import irc_job, quasi_irc_job, ts_job
 
 has_sella = bool(find_spec("sella"))
 
@@ -561,66 +561,7 @@ def test_irc_job_v2(tmp_path, monkeypatch, test_atoms):
 
 
 @pytest.mark.skipif(has_sella is False, reason="Does not have Sella")
-def test_quasi_irc_job(monkeypatch, tmp_path, test_atoms):
-    monkeypatch.chdir(tmp_path)
-
-    monkeypatch.setattr(QChem, "read_results", mock_read)
-    monkeypatch.setattr(QChem, "execute", mock_execute4)
-
-    charge, spin_multiplicity = check_charge_and_spin(test_atoms)
-
-    output = quasi_irc_job(
-        test_atoms,
-        charge=charge,
-        spin_multiplicity=spin_multiplicity,
-        direction="forward",
-        basis="def2-tzvpd",
-        relax_job_kwargs={"opt_params": {"max_steps": 5}},
-    )
-
-    assert output["atoms"] != test_atoms
-    assert output["charge"] == 0
-    assert output["spin_multiplicity"] == 1
-    assert output["formula_alphabetical"] == "C4 H4 O6"
-    assert output["nelectrons"] == 76
-    assert output["parameters"]["charge"] == 0
-    assert output["parameters"]["spin_multiplicity"] == 1
-
-    qcin = QCInput.from_file(str(Path(output["dir_name"], "mol.qin.gz")))
-    ref_qcin = QCInput.from_file(str(QCHEM_DIR / "mol.qin.basic.quasi_irc_forward"))
-    qcinput_nearly_equal(qcin, ref_qcin)
-
-    output = quasi_irc_job(
-        test_atoms,
-        charge=-1,
-        spin_multiplicity=2,
-        direction="reverse",
-        basis="def2-svpd",
-        irc_job_kwargs={
-            "rem": {"scf_algorithm": "gdm"},
-            "opt_params": {"max_steps": 6},
-        },
-        relax_job_kwargs={
-            "rem": {"scf_algorithm": "gdm"},
-            "opt_params": {"max_steps": 6},
-        },
-    )
-
-    assert output["atoms"] != test_atoms
-    assert output["charge"] == -1
-    assert output["spin_multiplicity"] == 2
-    assert output["formula_alphabetical"] == "C4 H4 O6"
-    assert output["nelectrons"] == 77
-    assert output["parameters"]["charge"] == -1
-    assert output["parameters"]["spin_multiplicity"] == 2
-
-    qcin = QCInput.from_file(str(Path(output["dir_name"], "mol.qin.gz")))
-    ref_qcin = QCInput.from_file(str(QCHEM_DIR / "mol.qin.quasi_irc_reverse"))
-    qcinput_nearly_equal(qcin, ref_qcin)
-
-
-@pytest.mark.skipif(has_sella is False, reason="Does not have Sella")
-def test_quasi_irc_perturb_job(monkeypatch, tmp_path, test_qirc_atoms):
+def test_quasi_irc_job(monkeypatch, tmp_path, test_qirc_atoms):
     monkeypatch.chdir(tmp_path)
 
     monkeypatch.setattr(QChem, "read_results", mock_read)
@@ -648,7 +589,7 @@ def test_quasi_irc_perturb_job(monkeypatch, tmp_path, test_qirc_atoms):
 
     charge, spin_multiplicity = check_charge_and_spin(test_qirc_atoms)
 
-    output = quasi_irc_perturb_job(
+    output = quasi_irc_job(
         test_qirc_atoms,
         mode,
         charge=charge,
@@ -671,7 +612,7 @@ def test_quasi_irc_perturb_job(monkeypatch, tmp_path, test_qirc_atoms):
     ref_qcin = QCInput.from_file(str(QCHEM_DIR / "mol.qin.qirc_forward"))
     qcinput_nearly_equal(qcin, ref_qcin)
 
-    output = quasi_irc_perturb_job(
+    output = quasi_irc_job(
         test_qirc_atoms,
         mode,
         charge=-1,