Clean up NewtonNet recipes some more

src/quacc/recipes/lj/core.py

@@ -163,7 +163,10 @@ def freq_job(
 
     igt = ideal_gas(atoms, vibrations.get_frequencies(), energy=energy)
     vib_summary["thermo"] = summarize_thermo(
-        igt, temperature=temperature, pressure=pressure
+        igt,
+        temperature=temperature,
+        pressure=pressure,
+        additional_fields={"name": "ASE Thermo Analysis"},
     )
 
     return vib_summary

src/quacc/recipes/newtonnet/core.py

@@ -34,7 +34,11 @@
 if TYPE_CHECKING:
     from ase import Atoms
 
-    from quacc.schemas.ase import FreqSchema, OptSchema, RunSchema
+    from quacc.schemas.ase import OptSchema, RunSchema, ThermoSchema, VibSchema
+
+    class FreqSchema(RunSchema):
+        vib: VibSchema
+        thermo: ThermoSchema
 
 
 @job
@@ -199,8 +203,7 @@ def freq_job(
     Returns
     -------
     FreqSchema
-        Dictionary of results specified in [quacc.schemas.ase.summarize_vib_run][]
-        and [quacc.schemas.ase.summarize_thermo][]
+        Dictionary of results
     """
     atoms = fetch_atoms(atoms)
     calc_swaps = calc_swaps or {}
@@ -214,20 +217,29 @@ def freq_job(
     ml_calculator = NewtonNet(**flags)
     atoms.calc = ml_calculator
     final_atoms = run_calc(atoms)
-    energy = final_atoms.get_potential_energy()
-    hessian = final_atoms.calc.results["hessian"]
+
+    summary = summarize_run(
+        final_atoms,
+        input_atoms=atoms,
+        additional_fields={"name": "NewtonNet Hessian"},
+    )
+    energy = summary["results"]["energy"]
+    hessian = summary["results"]["hessian"]
 
     vib = VibrationsData(final_atoms, hessian)
-    vib_summary = summarize_vib_run(
-        vib, additional_fields={"name": "NewtonNet Frequency"}
+    summary["vib"] = summarize_vib_run(
+        vib, additional_fields={"name": "ASE Vibrations Analysis"}
     )
 
     igt = ideal_gas(final_atoms, vib.get_frequencies(), energy=energy)
-    vib_summary["thermo"] = summarize_thermo(
-        igt, temperature=temperature, pressure=pressure
+    summary["thermo"] = summarize_thermo(
+        igt,
+        temperature=temperature,
+        pressure=pressure,
+        additional_fields={"name": "ASE Thermo Analysis"},
     )
 
-    return vib_summary
+    return summary
 
 
 def _add_stdev_and_hess(summary: dict) -> dict:

src/quacc/recipes/newtonnet/ts.py

@@ -34,14 +34,14 @@
     from quacc.schemas.ase import FreqSchema, OptSchema
 
     class TSSchema(OptSchema):
-        freq: FreqSchema | None
+        freq_job: FreqSchema | None
 
     class IRCSchema(OptSchema):
-        freq: FreqSchema | None
+        freq_job: FreqSchema | None
 
     class QuasiIRCSchema(OptSchema):
-        irc: IRCSchema
-        freq: FreqSchema | None
+        irc_job: IRCSchema
+        freq_job: FreqSchema | None
 
 
 @job
@@ -142,7 +142,7 @@ def ts_job(
     freq_summary = (
         freq_job.__wrapped__(opt_ts_summary, **freq_job_kwargs) if run_freq else None
     )
-    opt_ts_summary["freq"] = freq_summary
+    opt_ts_summary["freq_job"] = freq_summary
 
     return opt_ts_summary
 
@@ -259,7 +259,7 @@ def irc_job(
     freq_summary = (
         freq_job.__wrapped__(opt_irc_summary, **freq_job_kwargs) if run_freq else None
     )
-    opt_irc_summary["freq"] = freq_summary
+    opt_irc_summary["freq_job"] = freq_summary
 
     return opt_irc_summary
 
@@ -328,8 +328,8 @@ def quasi_irc_job(
     freq_summary = (
         freq_job.__wrapped__(relax_summary, **freq_job_kwargs) if run_freq else None
     )
-    relax_summary["freq"] = freq_summary
-    relax_summary["irc"] = irc_summary
+    relax_summary["freq_job"] = freq_summary
+    relax_summary["irc_job"] = irc_summary
 
     return relax_summary
 

src/quacc/recipes/tblite/core.py

@@ -191,7 +191,10 @@ def freq_job(
 
     igt = ideal_gas(atoms, vibrations.get_frequencies(), energy=energy)
     vib_summary["thermo"] = summarize_thermo(
-        igt, temperature=temperature, pressure=pressure
+        igt,
+        temperature=temperature,
+        pressure=pressure,
+        additional_fields={"name": "ASE Thermo Analysis"},
     )
 
     return vib_summary

tests/recipes/newtonnet/test_newtonnet_recipes.py

@@ -79,13 +79,15 @@ def test_freq_job(tmpdir):
     atoms = molecule("H2O")
     output = freq_job(atoms)
     assert output["atoms"] == molecule("H2O")
-    assert len(output["results"]["vib_freqs_raw"]) == 9
-    assert len(output["results"]["vib_freqs"]) == 3
-    assert output["results"]["vib_freqs_raw"][-1] == pytest.approx(4090.37777396351)
-    assert output["results"]["vib_freqs"][0] == pytest.approx(1814.0941260498644)
-    assert output["results"]["vib_freqs"][-1] == pytest.approx(4090.37777396351)
-    assert output["results"]["n_imag"] == 0
-    assert output["results"]["imag_vib_freqs"] == []
+    assert len(output["vib"]["results"]["vib_freqs_raw"]) == 9
+    assert len(output["vib"]["results"]["vib_freqs"]) == 3
+    assert output["vib"]["results"]["vib_freqs_raw"][-1] == pytest.approx(
+        4090.37777396351
+    )
+    assert output["vib"]["results"]["vib_freqs"][0] == pytest.approx(1814.0941260498644)
+    assert output["vib"]["results"]["vib_freqs"][-1] == pytest.approx(4090.37777396351)
+    assert output["vib"]["results"]["n_imag"] == 0
+    assert output["vib"]["results"]["imag_vib_freqs"] == []
 
     assert output["thermo"]["atoms"] == atoms
     assert output["thermo"]["symmetry"]["point_group"] == "C2v"
@@ -103,18 +105,24 @@ def test_freq_job(tmpdir):
     atoms = molecule("CH3")
     output = freq_job(atoms, temperature=1000, pressure=20)
     assert output["atoms"] == molecule("CH3")
-    assert len(output["results"]["vib_freqs_raw"]) == 12
-    assert len(output["results"]["vib_freqs"]) == 6
-    assert output["results"]["vib_energies_raw"][0] == pytest.approx(
+    assert len(output["vib"]["results"]["vib_freqs_raw"]) == 12
+    assert len(output["vib"]["results"]["vib_freqs"]) == 6
+    assert output["vib"]["results"]["vib_energies_raw"][0] == pytest.approx(
         -0.09441402482739979
     )
-    assert output["results"]["vib_energies_raw"][-1] == pytest.approx(
+    assert output["vib"]["results"]["vib_energies_raw"][-1] == pytest.approx(
         0.3925829460532815
     )
-    assert output["results"]["vib_energies"][0] == pytest.approx(-0.09441402482739979)
-    assert output["results"]["vib_energies"][-1] == pytest.approx(0.3925829460532815)
-    assert output["results"]["n_imag"] == 1
-    assert output["results"]["imag_vib_freqs"] == pytest.approx([-761.5004719152678])
+    assert output["vib"]["results"]["vib_energies"][0] == pytest.approx(
+        -0.09441402482739979
+    )
+    assert output["vib"]["results"]["vib_energies"][-1] == pytest.approx(
+        0.3925829460532815
+    )
+    assert output["vib"]["results"]["n_imag"] == 1
+    assert output["vib"]["results"]["imag_vib_freqs"] == pytest.approx(
+        [-761.5004719152678]
+    )
     assert output["thermo"]["atoms"] == molecule("CH3")
 
 
@@ -134,10 +142,10 @@ def test_ts_job_with_default_args(tmpdir):
     # Perform assertions on the result
     assert isinstance(output, dict)
 
-    assert "freq" in output
-    assert "thermo" in output["freq"]
+    assert "freq_job" in output
+    assert "thermo" in output["freq_job"]
     assert output["results"]["energy"] == pytest.approx(-6.796914263061945)
-    assert output["freq"]["results"]["imag_vib_freqs"][0] == pytest.approx(
+    assert output["freq_job"]["vib"]["results"]["imag_vib_freqs"][0] == pytest.approx(
         -2426.7398321816004
     )
 
@@ -163,10 +171,10 @@ def test_ts_job_with_custom_hessian(tmpdir):
     assert isinstance(output, dict)
 
     assert output["results"]["energy"] == pytest.approx(-8.855604432470276)
-    assert output["freq"]["results"]["vib_energies"][0] == pytest.approx(
+    assert output["freq_job"]["vib"]["results"]["vib_energies"][0] == pytest.approx(
         0.2256022513686731
     )
-    assert "thermo" in output["freq"]
+    assert "thermo" in output["freq_job"]
 
 
 @pytest.mark.skipif(
@@ -185,11 +193,14 @@ def test_ts_job_with_custom_optimizer(tmpdir):
     # Perform assertions on the result
     assert isinstance(output, dict)
 
-    assert "thermo" in output["freq"]
+    assert "thermo" in output["freq_job"]
     assert output["results"]["energy"] == pytest.approx(-9.51735515322368)
-    assert output["freq"]["results"]["vib_energies"][0] == pytest.approx(
+    assert output["freq_job"]["vib"]["results"]["vib_energies"][0] == pytest.approx(
         0.22679888726664774
     )
+    assert output["freq_job"]["thermo"]["results"]["energy"] == pytest.approx(
+        -9.51735515322368
+    )
 
 
 @pytest.mark.skipif(
@@ -223,7 +234,7 @@ def test_irc_job_with_default_args(tmpdir):
     assert isinstance(output, dict)
 
     assert output["results"]["energy"] == pytest.approx(-9.517354091813969)
-    assert output["freq"]["thermo"]["results"]["energy"] == pytest.approx(
+    assert output["freq_job"]["thermo"]["results"]["energy"] == pytest.approx(
         -9.517354091813969
     )
 
@@ -245,7 +256,7 @@ def test_irc_job_with_custom_fmax(tmpdir):
     assert isinstance(output, dict)
 
     assert output["results"]["energy"] == pytest.approx(-9.517354091813969)
-    assert output["freq"]["thermo"]["results"]["energy"] == pytest.approx(
+    assert output["freq_job"]["thermo"]["results"]["energy"] == pytest.approx(
         -9.517354091813969
     )
 
@@ -267,7 +278,7 @@ def test_irc_job_with_custom_max_steps(tmpdir):
     assert isinstance(output, dict)
 
     assert output["results"]["energy"] == pytest.approx(-9.517354091813969)
-    assert output["freq"]["thermo"]["results"]["energy"] == pytest.approx(
+    assert output["freq_job"]["thermo"]["results"]["energy"] == pytest.approx(
         -9.517354091813969
     )
 
@@ -292,7 +303,7 @@ def test_irc_job_with_custom_temperature_and_pressure(tmpdir):
     assert isinstance(output, dict)
 
     assert output["results"]["energy"] == pytest.approx(-9.517354091813969)
-    assert output["freq"]["thermo"]["results"]["energy"] == pytest.approx(
+    assert output["freq_job"]["thermo"]["results"]["energy"] == pytest.approx(
         -9.517354091813969
     )
 
@@ -314,7 +325,7 @@ def test_irc_job_with_custom_opt_swaps(tmpdir):
     assert isinstance(output, dict)
 
     assert output["results"]["energy"] == pytest.approx(-9.517354965639784)
-    assert output["freq"]["thermo"]["results"]["energy"] == pytest.approx(
+    assert output["freq_job"]["thermo"]["results"]["energy"] == pytest.approx(
         -9.517354965639784
     )
 
@@ -334,9 +345,9 @@ def test_quasi_irc_job_with_default_args(tmpdir):
     # Perform assertions on the result
     assert isinstance(output, dict)
 
-    assert output["irc"]["results"]["energy"] == pytest.approx(-9.517354091813969)
+    assert output["irc_job"]["results"]["energy"] == pytest.approx(-9.517354091813969)
     assert output["results"]["energy"] == pytest.approx(-9.517354091813969)
-    assert output["freq"]["thermo"]["results"]["energy"] == pytest.approx(
+    assert output["freq_job"]["thermo"]["results"]["energy"] == pytest.approx(
         -9.517354091813969
     )
 
@@ -356,12 +367,12 @@ def test_quasi_irc_job_with_custom_direction(tmpdir):
 
     # Perform assertions on the result
     assert isinstance(output, dict)
-    assert "irc" in output
+    assert "irc_job" in output
 
-    assert output["irc"]["results"]["energy"] == pytest.approx(-9.517354965639784)
-    assert output["irc"]["results"]["energy"] == pytest.approx(-9.517354965639784)
+    assert output["irc_job"]["results"]["energy"] == pytest.approx(-9.517354965639784)
+    assert output["irc_job"]["results"]["energy"] == pytest.approx(-9.517354965639784)
     assert output["results"]["energy"] == pytest.approx(-9.517354965639784)
-    assert output["freq"]["thermo"]["results"]["energy"] == pytest.approx(
+    assert output["freq_job"]["thermo"]["results"]["energy"] == pytest.approx(
         -9.517354965639784
     )
 
@@ -384,11 +395,11 @@ def test_quasi_irc_job_with_custom_temperature_and_pressure(tmpdir):
 
     # Perform assertions on the result
     assert isinstance(output, dict)
-    assert "irc" in output
+    assert "irc_job" in output
 
-    assert output["irc"]["results"]["energy"] == pytest.approx(-9.517354091813969)
+    assert output["irc_job"]["results"]["energy"] == pytest.approx(-9.517354091813969)
     assert output["results"]["energy"] == pytest.approx(-9.517354091813969)
-    assert output["freq"]["thermo"]["results"]["energy"] == pytest.approx(
+    assert output["freq_job"]["thermo"]["results"]["energy"] == pytest.approx(
         -9.517354091813969
     )
 
@@ -410,10 +421,10 @@ def test_quasi_irc_job_with_custom_irc_swaps(tmpdir):
 
     # Perform assertions on the result
     assert isinstance(output, dict)
-    assert "irc" in output
+    assert "irc_job" in output
 
-    assert output["irc"]["results"]["energy"] == pytest.approx(-9.517354965639784)
+    assert output["irc_job"]["results"]["energy"] == pytest.approx(-9.517354965639784)
     assert output["results"]["energy"] == pytest.approx(-9.517354965639784)
-    assert output["freq"]["thermo"]["results"]["energy"] == pytest.approx(
+    assert output["freq_job"]["thermo"]["results"]["energy"] == pytest.approx(
         -9.517354965639784
     )