Remove slowconv from defaults and make executable commands str ty…

…pe (#1946)

## Summary of Changes

1. Remove `slowconv` from ORCA recipe defaults
2. Make the various executable commands `str` type instead of `Path`
type since apparently (?) there is the possibility for a weird
permission error if it's a `Path`. Not quite sure how, but alas...

---------

Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>

CHANGELOG.md

@@ -8,6 +8,8 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),
 
 ### Changed
 
+- Calculator executable commands are now `str` type instead of `Path`
+- Removed `slowconv` from the default parameters of the ORCA recipes
 - The Q-Chem calculator now uses the TaskDoc from emmet in its `results` attribute
 
 ### Fixed

src/quacc/recipes/onetep/_base.py

@@ -130,7 +130,7 @@ def _prep_calculator(
  pseudo_path=str(SETTINGS.ONETEP_PP_PATH) if SETTINGS.ONETEP_PP_PATH else ".",
  parallel_info=SETTINGS.ONETEP_PARALLEL_CMD,
  profile=OnetepProfile(
- str(SETTINGS.ONETEP_CMD)
+ SETTINGS.ONETEP_CMD
  ), # TODO: If the ASE merge is successful, we need to change ONETEP_PARALLEL_CMD to a list[str] and remove parallel info.
  # If we also have access to post_args we can point not to the binary but to the launcher which takes -t nthreads as a post_args
  **calc_flags,

src/quacc/recipes/orca/core.py

@@ -65,7 +65,7 @@ def static_job(
  See the type-hint for the data structure.
  """
  nprocs = psutil.cpu_count(logical=False) if nprocs == "max" else nprocs
- default_inputs = [xc, basis, "engrad", "normalprint", "slowconv"]
+ default_inputs = [xc, basis, "engrad", "normalprint"]
  default_blocks = [f"%pal nprocs {nprocs} end"]
 
  return run_and_summarize(
@@ -132,7 +132,7 @@ def relax_job(
  """
  nprocs = psutil.cpu_count(logical=False) if nprocs == "max" else nprocs
 
- default_inputs = [xc, basis, "normalprint", "opt", "slowconv"]
+ default_inputs = [xc, basis, "normalprint", "opt"]
  if run_freq:
  default_inputs.append("freq")
 
@@ -200,7 +200,7 @@ def ase_relax_job(
  See the type-hint for the data structure.
  """
  nprocs = psutil.cpu_count(logical=False) if nprocs == "max" else nprocs
- default_inputs = [xc, basis, "engrad", "normalprint", "slowconv"]
+ default_inputs = [xc, basis, "engrad", "normalprint"]
  default_blocks = [f"%pal nprocs {nprocs} end"]
 
  return run_and_summarize_opt(

src/quacc/settings.py

@@ -151,8 +151,8 @@ class QuaccSettings(BaseSettings):
  # ---------------------------
  # ORCA Settings
  # ---------------------------
- ORCA_CMD: Path = Field(
- Path(which("orca") or "orca"),
+ ORCA_CMD: str = Field(
+ which("orca") or "orca",
  description=(
  """
  Path to the ORCA executable. This must be the full, absolute path
@@ -195,15 +195,13 @@ class QuaccSettings(BaseSettings):
  # ---------------------------
  # Gaussian Settings
  # ---------------------------
- GAUSSIAN_CMD: Path = Field(
- Path("g16"), description=("Path to the Gaussian executable.")
- )
+ GAUSSIAN_CMD: str = Field("g16", description=("Path to the Gaussian executable."))
 
  # ---------------------------
  # ONETEP Settings
  # ---------------------------
- ONETEP_CMD: Optional[Path] = Field(
- Path("onetep.arch"), description=("Path to the ONETEP executable.")
+ ONETEP_CMD: Optional[str] = Field(
+ "onetep.arch", description=("Path to the ONETEP executable.")
  )
  ONETEP_PARALLEL_CMD: Optional[dict] = Field(
  None,
@@ -218,7 +216,7 @@ class QuaccSettings(BaseSettings):
  # ---------------------------
  # GULP Settings
  # ---------------------------
- GULP_CMD: Path = Field(Path("gulp"), description=("Path to the GULP executable."))
+ GULP_CMD: str = Field("gulp", description=("Path to the GULP executable."))
  GULP_LIB: Optional[Path] = Field(
  None,
  description=(
@@ -425,10 +423,7 @@ class QuaccSettings(BaseSettings):
  "SCRATCH_DIR",
  "ESPRESSO_PRESET_DIR",
  "ESPRESSO_PSEUDO",
- "GAUSSIAN_CMD",
- "GULP_CMD",
  "GULP_LIB",
- "ORCA_CMD",
  "QCHEM_LOCAL_SCRATCH",
  "NEWTONNET_MODEL_PATH",
  "VASP_PRESET_DIR",

tests/core/recipes/orca_recipes/test_orca_recipes.py

@@ -18,7 +18,7 @@ def test_static_job(tmp_path, monkeypatch):
  assert output["natoms"] == len(atoms)
  assert (
  output["parameters"]["orcasimpleinput"]
- == "def2-tzvp engrad normalprint slowconv wb97x-d3bj xyzfile"
+ == "def2-tzvp engrad normalprint wb97x-d3bj xyzfile"
  )
  assert output["parameters"]["charge"] == 0
  assert output["parameters"]["mult"] == 1
@@ -46,7 +46,7 @@ def test_static_job_parallel(tmp_path, monkeypatch):
  assert output["parameters"]["mult"] == 3
  assert (
  output["parameters"]["orcasimpleinput"]
- == "def2-svp engrad normalprint slowconv wb97x-d3bj xyzfile"
+ == "def2-svp engrad normalprint wb97x-d3bj xyzfile"
  )
  assert "%scf maxiter 300 end" in output["parameters"]["orcablocks"]
  assert output.get("attributes")
@@ -64,7 +64,7 @@ def test_relax_job(tmp_path, monkeypatch):
  assert output["parameters"]["mult"] == 1
  assert (
  output["parameters"]["orcasimpleinput"]
- == "def2-tzvp normalprint opt slowconv wb97x-d3bj xyzfile"
+ == "def2-tzvp normalprint opt wb97x-d3bj xyzfile"
  )
  assert output["trajectory"][0] != output["trajectory"][-1]
 
@@ -78,8 +78,7 @@ def test_relax_job(tmp_path, monkeypatch):
  )
  assert output["natoms"] == len(atoms)
  assert (
- output["parameters"]["orcasimpleinput"]
- == "def2-svp hf normalprint opt slowconv xyzfile"
+ output["parameters"]["orcasimpleinput"] == "def2-svp hf normalprint opt xyzfile"
  )
  assert (
  output["parameters"]["orcablocks"] == "%pal nprocs 2 end\n%scf maxiter 300 end"
@@ -102,16 +101,13 @@ def test_relax_freq_job(tmp_path, monkeypatch):
  charge=0,
  spin_multiplicity=1,
  nprocs=2,
- orcasimpleinput=["#slowconv"],
+ orcasimpleinput=["#normalprint"],
  run_freq=True,
  )
  assert output["natoms"] == len(atoms)
  assert output["parameters"]["charge"] == 0
  assert output["parameters"]["mult"] == 1
- assert (
- output["parameters"]["orcasimpleinput"]
- == "def2-svp freq hf normalprint opt xyzfile"
- )
+ assert output["parameters"]["orcasimpleinput"] == "def2-svp freq hf opt xyzfile"
  assert output["trajectory"][0] != output["trajectory"][-1]
 
 
@@ -126,7 +122,7 @@ def test_ase_relax_job(tmp_path, monkeypatch):
  assert output["parameters"]["mult"] == 1
  assert (
  output["parameters"]["orcasimpleinput"]
- == "def2-tzvp engrad normalprint slowconv wb97x-d3bj xyzfile"
+ == "def2-tzvp engrad normalprint wb97x-d3bj xyzfile"
  )
  assert output["fmax"] == 0.1
  assert output.get("trajectory")