Rename runners.calc to runners.ase

CHANGELOG.md

@@ -134,7 +134,7 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),
 - Renamed `[optimizers]` extras to `[sella]`
 - Moved `quacc.utils.wflows` into `quacc.wflow.decorators` and `quacc.wflow.prefect`
 - Moved `quacc.utils.db` into `quacc.wflow.db`
-- Moved `quacc.utils.calc` to `quacc.runners.calc`
+- Moved `quacc.utils.calc` to `quacc.runners.ase`
 - Moved `quacc.presets` to `quacc.calculators.presets`
 
 ### Fixed

src/quacc/calculators/qchem/custodian.py

@@ -50,7 +50,7 @@ def run_custodian(
     -------
     None
     """
-    # Adapted from atomate.qchem.firetasks.run_ase_calc
+    # Adapted from atomate.qchem.firetasks.run_calc
     from custodian import Custodian
     from custodian.qchem.handlers import QChemErrorHandler
     from custodian.qchem.jobs import QCJob

src/quacc/recipes/dftb/core.py

@@ -6,7 +6,7 @@
 from ase.calculators.dftb import Dftb
 
 from quacc import SETTINGS, job
-from quacc.runners.calc import run_ase_calc
+from quacc.runners.ase import run_calc
 from quacc.schemas.ase import summarize_run
 from quacc.utils.dicts import merge_dicts
 from quacc.utils.files import check_logfile
@@ -188,7 +188,7 @@
     flags = merge_dicts(defaults, calc_swaps)
 
     atoms.calc = Dftb(**flags)
-    final_atoms = run_ase_calc(atoms, geom_file=GEOM_FILE, copy_files=copy_files)
+    final_atoms = run_calc(atoms, geom_file=GEOM_FILE, copy_files=copy_files)
 
     if SETTINGS.CHECK_CONVERGENCE:
         if check_logfile(LOG_FILE, "SCC is NOT converged"):

src/quacc/recipes/emt/core.py

@@ -11,7 +11,7 @@
 from ase.optimize import FIRE
 
 from quacc import job
-from quacc.runners.calc import run_ase_calc, run_ase_opt
+from quacc.runners.ase import run_calc, run_opt
 from quacc.schemas.ase import summarize_opt_run, summarize_run
 from quacc.utils.dicts import merge_dicts
 
@@ -57,7 +57,7 @@ def static_job(
     calc_swaps = calc_swaps or {}
 
     atoms.calc = EMT(**calc_swaps)
-    final_atoms = run_ase_calc(atoms, copy_files=copy_files)
+    final_atoms = run_calc(atoms, copy_files=copy_files)
 
     return summarize_run(
         final_atoms,
@@ -96,7 +96,7 @@ def relax_job(
     opt_swaps
         Dictionary of custom kwargs for the optimization process. Set a value
         to `None` to remove a pre-existing key entirely. For a list of available
-        keys, refer to [quacc.runners.calc.run_ase_opt][].
+        keys, refer to [quacc.runners.ase.run_opt][].
 
         !!! Info "Optimizer defaults"
 
@@ -119,6 +119,6 @@ def relax_job(
 
     atoms.calc = EMT(**calc_swaps)
 
-    dyn = run_ase_opt(atoms, relax_cell=relax_cell, copy_files=copy_files, **opt_flags)
+    dyn = run_opt(atoms, relax_cell=relax_cell, copy_files=copy_files, **opt_flags)
 
     return summarize_opt_run(dyn, additional_fields={"name": "EMT Relax"})

src/quacc/recipes/gaussian/core.py

@@ -7,7 +7,7 @@
 from ase.calculators.gaussian import Gaussian
 
 from quacc import SETTINGS, job
-from quacc.runners.calc import run_ase_calc
+from quacc.runners.ase import run_calc
 from quacc.schemas.cclib import cclib_summarize_run
 from quacc.utils.dicts import merge_dicts
 
@@ -230,6 +230,6 @@ def _base_job(
     flags = merge_dicts(defaults, calc_swaps)
 
     atoms.calc = Gaussian(command=GAUSSIAN_CMD, label=_LABEL, **flags)
-    atoms = run_ase_calc(atoms, geom_file=LOG_FILE, copy_files=copy_files)
+    atoms = run_calc(atoms, geom_file=LOG_FILE, copy_files=copy_files)
 
     return cclib_summarize_run(atoms, LOG_FILE, additional_fields=additional_fields)

src/quacc/recipes/gulp/core.py

@@ -8,7 +8,7 @@
 from ase.calculators.gulp import GULP
 
 from quacc import SETTINGS, job
-from quacc.runners.calc import run_ase_calc
+from quacc.runners.ase import run_calc
 from quacc.schemas.ase import summarize_run
 from quacc.utils.dicts import merge_dicts
 
@@ -246,7 +246,7 @@ def _base_job(
         options=gulp_options,
         library=library,
     )
-    final_atoms = run_ase_calc(
+    final_atoms = run_calc(
         atoms,
         geom_file=GEOM_FILE_PBC if atoms.pbc.any() else GEOM_FILE_NOPBC,
         copy_files=copy_files,

src/quacc/recipes/lj/core.py

@@ -12,7 +12,7 @@
 
 from quacc import job
 from quacc.builders.thermo import build_ideal_gas
-from quacc.runners.calc import run_ase_calc, run_ase_opt, run_ase_vib
+from quacc.runners.ase import run_calc, run_opt, run_vib
 from quacc.schemas.ase import summarize_opt_run, summarize_run, summarize_vib_and_thermo
 from quacc.utils.dicts import merge_dicts
 
@@ -21,7 +21,7 @@
 
     from ase import Atoms
 
-    from quacc.runners.calc import VibKwargs
+    from quacc.runners.ase import VibKwargs
     from quacc.schemas.ase import OptSchema, RunSchema, VibThermoSchema
 
 
@@ -59,7 +59,7 @@ def static_job(
     calc_swaps = calc_swaps or {}
 
     atoms.calc = LennardJones(**calc_swaps)
-    final_atoms = run_ase_calc(atoms, copy_files=copy_files)
+    final_atoms = run_calc(atoms, copy_files=copy_files)
 
     return summarize_run(
         final_atoms, input_atoms=atoms, additional_fields={"name": "LJ Static"}
@@ -93,7 +93,7 @@ def relax_job(
     opt_swaps
         Dictionary of custom kwargs for the optimization process. Set a value
         to `None` to remove a pre-existing key entirely. For a list of available
-        keys, refer to [quacc.runners.calc.run_ase_opt][].
+        keys, refer to [quacc.runners.ase.run_opt][].
 
         !!! Info "Optimizer defaults"
 
@@ -114,7 +114,7 @@ def relax_job(
     opt_flags = merge_dicts(opt_defaults, opt_swaps)
 
     atoms.calc = LennardJones(**calc_swaps)
-    dyn = run_ase_opt(atoms, copy_files=copy_files, **opt_flags)
+    dyn = run_opt(atoms, copy_files=copy_files, **opt_flags)
 
     return summarize_opt_run(dyn, additional_fields={"name": "LJ Relax"})
 
@@ -154,7 +154,7 @@ def freq_job(
             ```
     vib_kwargs
         Dictionary of custom kwargs for the vibration analysis. Refer to
-        [quacc.runners.calc.run_ase_vib][].
+        [quacc.runners.ase.run_vib][].
     copy_files
         Files to copy to the runtime directory.
 
@@ -167,7 +167,7 @@ def freq_job(
     vib_kwargs = vib_kwargs or {}
 
     atoms.calc = LennardJones(**calc_swaps)
-    vibrations = run_ase_vib(atoms, vib_kwargs=vib_kwargs, copy_files=copy_files)
+    vibrations = run_vib(atoms, vib_kwargs=vib_kwargs, copy_files=copy_files)
     igt = build_ideal_gas(atoms, vibrations.get_frequencies(), energy=energy)
 
     return summarize_vib_and_thermo(

src/quacc/recipes/newtonnet/core.py

@@ -9,7 +9,7 @@
 
 from quacc import SETTINGS, job
 from quacc.builders.thermo import build_ideal_gas
-from quacc.runners.calc import run_ase_calc, run_ase_opt
+from quacc.runners.ase import run_calc, run_opt
 from quacc.schemas.ase import (
     summarize_ideal_gas_thermo,
     summarize_opt_run,
@@ -83,7 +83,7 @@ def static_job(
     flags = merge_dicts(defaults, calc_swaps)
 
     atoms.calc = NewtonNet(**flags)
-    final_atoms = run_ase_calc(atoms, copy_files=copy_files)
+    final_atoms = run_calc(atoms, copy_files=copy_files)
 
     return summarize_run(
         final_atoms,
@@ -123,7 +123,7 @@ def relax_job(
     opt_swaps
         Dictionary of custom kwargs for the optimization process. Set a value
         to `None` to remove a pre-existing key entirely. For a list of available
-        keys, refer to [quacc.runners.calc.run_ase_opt][].
+        keys, refer to [quacc.runners.ase.run_opt][].
 
         !!! Info "Optimizer defaults"
 
@@ -149,7 +149,7 @@ def relax_job(
     opt_flags = merge_dicts(opt_defaults, opt_swaps)
 
     atoms.calc = NewtonNet(**flags)
-    dyn = run_ase_opt(atoms, copy_files=copy_files, **opt_flags)
+    dyn = run_opt(atoms, copy_files=copy_files, **opt_flags)
 
     return _add_stdev_and_hess(
         summarize_opt_run(dyn, additional_fields={"name": "NewtonNet Relax"})
@@ -206,7 +206,7 @@ def freq_job(
 
     ml_calculator = NewtonNet(**flags)
     atoms.calc = ml_calculator
-    final_atoms = run_ase_calc(atoms, copy_files=copy_files)
+    final_atoms = run_calc(atoms, copy_files=copy_files)
 
     summary = summarize_run(
         final_atoms,
@@ -261,7 +261,7 @@ def _add_stdev_and_hess(summary: dict[str, Any]) -> dict[str, Any]:
         )
         atoms = conf["atoms"]
         atoms.calc = ml_calculator
-        results = run_ase_calc(atoms).calc.results
+        results = run_calc(atoms).calc.results
         conf["hessian"] = results["hessian"]
         conf["energy_std"] = results["energy_disagreement"]
         conf["forces_std"] = results["forces_disagreement"]

src/quacc/recipes/newtonnet/ts.py

@@ -7,7 +7,7 @@
 
 from quacc import SETTINGS, job
 from quacc.recipes.newtonnet.core import _add_stdev_and_hess, freq_job, relax_job
-from quacc.runners.calc import run_ase_opt
+from quacc.runners.ase import run_opt
 from quacc.schemas.ase import summarize_opt_run
 from quacc.utils.dicts import merge_dicts
 
@@ -82,7 +82,7 @@ def ts_job(
     opt_swaps
         Dictionary of custom kwargs for the optimization process. Set a value
         to `None` to remove a pre-existing key entirely. For a list of available
-        keys, refer to [quacc.runners.calc.run_ase_opt][].
+        keys, refer to [quacc.runners.ase.run_opt][].
 
         !!! Info "Optimizer defaults"
 
@@ -131,7 +131,7 @@ def ts_job(
     atoms.calc = ml_calculator
 
     # Run the TS optimization
-    dyn = run_ase_opt(atoms, copy_files=copy_files, **opt_flags)
+    dyn = run_opt(atoms, copy_files=copy_files, **opt_flags)
     opt_ts_summary = _add_stdev_and_hess(
         summarize_opt_run(dyn, additional_fields={"name": "NewtonNet TS"})
     )
@@ -188,7 +188,7 @@ def irc_job(
     opt_swaps
         Dictionary of custom kwargs for the optimization process. Set a value
         to `None` to remove a pre-existing key entirely. For a list of available
-        keys, refer to [quacc.runners.calc.run_ase_opt][].
+        keys, refer to [quacc.runners.ase.run_opt][].
 
         !!! Info "Optimizer defaults"
 
@@ -246,7 +246,7 @@ def irc_job(
 
     # Run IRC
     SETTINGS.CHECK_CONVERGENCE = False
-    dyn = run_ase_opt(atoms, copy_files=copy_files, **opt_flags)
+    dyn = run_opt(atoms, copy_files=copy_files, **opt_flags)
     opt_irc_summary = _add_stdev_and_hess(
         summarize_opt_run(
             dyn, additional_fields={"name": f"NewtonNet IRC: {direction}"}

src/quacc/recipes/orca/core.py

@@ -8,7 +8,7 @@
 from ase.calculators.orca import ORCA, OrcaProfile, OrcaTemplate
 
 from quacc import SETTINGS, job
-from quacc.runners.calc import run_ase_calc
+from quacc.runners.ase import run_calc
 from quacc.schemas.cclib import cclib_summarize_run
 from quacc.utils.dicts import merge_dicts
 
@@ -275,7 +275,7 @@ def _base_job(
         orcasimpleinput=orcasimpleinput,
         orcablocks=orcablocks,
     )
-    atoms = run_ase_calc(atoms, geom_file=GEOM_FILE, copy_files=copy_files)
+    atoms = run_calc(atoms, geom_file=GEOM_FILE, copy_files=copy_files)
 
     return cclib_summarize_run(
         atoms,

src/quacc/recipes/psi4/core.py

@@ -7,7 +7,7 @@
 from monty.dev import requires
 
 from quacc import job
-from quacc.runners.calc import run_ase_calc
+from quacc.runners.ase import run_calc
 from quacc.schemas.ase import summarize_run
 from quacc.utils.dicts import merge_dicts
 
@@ -136,7 +136,7 @@
     flags = merge_dicts(defaults, calc_swaps)
 
     atoms.calc = Psi4(**flags)
-    final_atoms = run_ase_calc(atoms, copy_files=copy_files)
+    final_atoms = run_calc(atoms, copy_files=copy_files)
 
     return summarize_run(
         final_atoms,

src/quacc/recipes/qchem/core.py

@@ -8,7 +8,7 @@
 
 from quacc import SETTINGS, job
 from quacc.calculators.qchem import QChem
-from quacc.runners.calc import run_ase_calc, run_ase_opt
+from quacc.runners.ase import run_calc, run_opt
 from quacc.schemas.ase import summarize_opt_run, summarize_run
 from quacc.utils.dicts import merge_dicts, remove_dict_nones
 
@@ -420,7 +420,7 @@ def relax_job(
         default values set therein as well as set additional Q-Chem parameters.
         See QChemDictSet documentation for more details.
     opt_swaps
-        Dictionary of custom kwargs for [quacc.runners.calc.run_ase_opt][]
+        Dictionary of custom kwargs for [quacc.runners.ase.run_opt][]
     copy_files
         Files to copy to the runtime directory.
 
@@ -499,7 +499,7 @@ def _base_job(
     qchem_flags = remove_dict_nones(defaults)
 
     atoms.calc = QChem(atoms, **qchem_flags)
-    final_atoms = run_ase_calc(atoms, copy_files=copy_files)
+    final_atoms = run_calc(atoms, copy_files=copy_files)
 
     return summarize_run(
         final_atoms,
@@ -535,7 +535,7 @@ def _base_opt_job(
     opt_defaults
         Default arguments for the ASE optimizer.
     opt_swaps
-        Dictionary of custom kwargs for [quacc.runners.calc.run_ase_opt][]
+        Dictionary of custom kwargs for [quacc.runners.ase.run_opt][]
     copy_files
         Files to copy to the runtime directory.
 
@@ -551,7 +551,7 @@ def _base_opt_job(
     opt_flags = merge_dicts(opt_defaults, opt_swaps)
 
     atoms.calc = QChem(atoms, **qchem_flags)
-    dyn = run_ase_opt(atoms, copy_files=copy_files, **opt_flags)
+    dyn = run_opt(atoms, copy_files=copy_files, **opt_flags)
 
     return summarize_opt_run(
         dyn,

src/quacc/recipes/qchem/ts.py

@@ -107,7 +107,7 @@ def ts_job(
         default values set therein as well as set additional Q-Chem parameters.
         See QChemDictSet documentation for more details.
     opt_swaps
-        Dictionary of custom kwargs for [quacc.runners.calc.run_ase_opt][]
+        Dictionary of custom kwargs for [quacc.runners.ase.run_opt][]
     copy_files
         Files to copy to the runtime directory.
 
@@ -238,7 +238,7 @@ def irc_job(
         default values set therein as well as set additional Q-Chem parameters.
         See QChemDictSet documentation for more details.
     opt_swaps
-        Dictionary of custom kwargs for [quacc.runners.calc.run_ase_opt][]
+        Dictionary of custom kwargs for [quacc.runners.ase.run_opt][]
     copy_files
         Files to copy to the runtime directory.