Rename store_intermediate_files --> store_intermediate_results (#…

…1904)

CHANGELOG.md

@@ -77,7 +77,7 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),
 
 ### Added
 
-- Added a `store_intermediate_files` keyword option to `quacc.runners.ase.run_opt()` to allow for storing of the logfiles in intermediate geometry optimization steps.
+- Added a `store_intermediate_results` keyword option to `quacc.runners.ase.run_opt()` to allow for storing of the logfiles in intermediate geometry optimization steps.
 - Added support for Pymatgen-based input sets in VASP jobs
 - Added an MP meta-GGA VASP static job
 - Added MP GGA relax job, MP GGA static job, and MP GGA relax flow

src/quacc/runners/ase.py

@@ -135,7 +135,7 @@ def run_opt(
     max_steps: int = 1000,
     optimizer: Optimizer = BFGS,
     optimizer_kwargs: OptimizerKwargs | None = None,
-    store_intermediate_files: bool = False,
+    store_intermediate_results: bool = False,
     run_kwargs: dict[str, Any] | None = None,
     copy_files: SourceDirectory | dict[SourceDirectory, Filenames] | None = None,
 ) -> Optimizer:
@@ -163,7 +163,7 @@ def run_opt(
         Dictionary of kwargs for the optimizer. Takes all valid kwargs for ASE
         Optimizer classes. Refer to `_set_sella_kwargs` for Sella-related
         kwargs and how they are set.
-    store_intermediate_files
+    store_intermediate_results
         Whether to store the files generated at each intermediate step in the
         optimization. If enabled, they will be stored in a directory named
         `stepN` where `N` is the step number, starting at 0.
@@ -218,7 +218,7 @@ def run_opt(
 
     # Run optimization
     with traj, optimizer(atoms, **optimizer_kwargs) as dyn:
-        if store_intermediate_files:
+        if store_intermediate_results:
             opt = dyn.irun(fmax=fmax, steps=max_steps, **run_kwargs)
             for i, _ in enumerate(opt):
                 _copy_intermediate_files(

tests/core/recipes/orca_recipes/test_orca_recipes.py

@@ -134,7 +134,7 @@ def test_ase_relax_job_store(tmp_path, monkeypatch):
     monkeypatch.chdir(tmp_path)
 
     atoms = molecule("H2O")
-    output = ase_relax_job(atoms, opt_params={"store_intermediate_files": True})
+    output = ase_relax_job(atoms, opt_params={"store_intermediate_results": True})
     nsteps = len(output["trajectory"])
     for i in range(nsteps):
         assert f"step{i}" in os.listdir(output["dir_name"])

tests/core/recipes/vasp_recipes/mocked/test_vasp_recipes.py

@@ -182,7 +182,7 @@ def test_ase_relax_job2(tmp_path, monkeypatch):
 
     atoms = bulk("Al")
 
-    output = ase_relax_job(atoms, opt_params={"store_intermediate_files": True})
+    output = ase_relax_job(atoms, opt_params={"store_intermediate_results": True})
     assert output["nsites"] == len(atoms)
     assert output["parameters"]["nsw"] == 0
     assert output["parameters"]["lwave"] is False