Clean up sets (#2425)

src/quacc/calculators/espresso/espresso.py

@@ -358,7 +358,7 @@ class Espresso(GenericFileIOCalculator):
     def __init__(
         self,
         input_atoms: Atoms | None = None,
-        preset: str | None = None,
+        preset: str | Path | None = None,
         template: EspressoTemplate | None = None,
         **kwargs,
     ) -> None:
@@ -370,11 +370,12 @@ def __init__(
         input_atoms
             The input Atoms object to be used for the calculation.
         preset
-            The name of a YAML file containing a list of parameters to use as
-            a "preset" for the calculator. quacc will automatically look in the
-            `ESPRESSO_PRESET_DIR` (default: quacc/calculators/espresso/presets),
-            The .yaml extension is not necessary. Any user-supplied calculator
-            **kwargs will override any corresponding preset values.
+            A YAML file containing a list of INCAR parameters to use as a "preset"
+            for the calculator. If `preset` has a .yml or .yaml file extension, the
+            path to this file will be used directly. If `preset` is a string without
+            an extension, the corresponding YAML file will be assumed to be in the
+            `ESPRESSO_PRESET_DIR`. Any user-supplied calculator **kwargs will
+            override any corresponding preset values.
         template
             ASE calculator templace which can be used to specify which espresso
             binary will be used in the calculation. This is taken care of by recipe
@@ -407,7 +408,7 @@ def __init__(
             self._cleanup_params()
         else:
             LOGGER.warning(
-                f"the binary you requested, `{self._binary}`, is not supported by ASE. This means that presets and usual checks will not be carried out, your `input_data` must be provided in nested format."
+                f"The binary you requested, `{self._binary}`, is not supported by ASE. This means that presets and usual checks will not be carried out, your `input_data` must be provided in nested format."
             )
 
             self.kwargs["input_data"] = Namelist(self.kwargs.get("input_data"))
@@ -451,9 +452,12 @@ def _cleanup_params(self) -> None:
         self.kwargs["input_data"].to_nested(binary=self._binary, **self.kwargs)
 
         if self.preset:
-            calc_preset = load_yaml_calc(
-                self._settings.ESPRESSO_PRESET_DIR / f"{self.preset}"
+            preset_path = (
+                self.preset
+                if Path(self.preset).suffix in (".yaml", ".yml")
+                else self._settings.ESPRESSO_PRESET_DIR / f"{self.preset}.yaml"
             )
+            calc_preset = load_yaml_calc(preset_path)
             calc_preset["input_data"] = Namelist(calc_preset.get("input_data"))
             calc_preset["input_data"].to_nested(binary=self._binary, **calc_preset)
             if "pseudopotentials" in calc_preset:

src/quacc/calculators/espresso/presets/esm_metal_slab_efficiency.yaml

@@ -12,4 +12,4 @@ input_data:
     mixing_mode: local-TF
     mixing_beta: 0.35
 
-parent_pseudopotentials: sssp_1.3.0_pbe_efficiency.yaml
+parent_pseudopotentials: sssp_1.3.0_pbe_efficiency

src/quacc/calculators/espresso/presets/esm_metal_slab_precision.yaml

@@ -12,4 +12,4 @@ input_data:
     mixing_mode: local-TF
     mixing_beta: 0.35
 
-parent_pseudopotentials: sssp_1.3.0_pbe_precision.yaml
+parent_pseudopotentials: sssp_1.3.0_pbe_precision

src/quacc/calculators/espresso/presets/esm_semiconductors_slab_efficiency.yaml

@@ -12,4 +12,4 @@ input_data:
     mixing_mode: local-TF
     mixing_beta: 0.25
 
-parent_pseudopotentials: sssp_1.3.0_pbe_efficiency.yaml
+parent_pseudopotentials: sssp_1.3.0_pbe_efficiency

src/quacc/calculators/espresso/presets/esm_semiconductors_slab_precision.yaml

@@ -12,4 +12,4 @@ input_data:
     mixing_mode: local-TF
     mixing_beta: 0.25
 
-parent_pseudopotentials: sssp_1.3.0_pbe_precision.yaml
+parent_pseudopotentials: sssp_1.3.0_pbe_precision

src/quacc/calculators/espresso/presets/metal_efficiency.yaml

@@ -12,4 +12,4 @@ input_data:
 
 kspacing: 0.03
 
-parent_pseudopotentials: sssp_1.3.0_pbe_efficiency.yaml
+parent_pseudopotentials: sssp_1.3.0_pbe_efficiency

src/quacc/calculators/espresso/presets/metal_precision.yaml

@@ -12,4 +12,4 @@ input_data:
 
 kspacing: 0.015
 
-parent_pseudopotentials: sssp_1.3.0_pbe_precision.yaml
+parent_pseudopotentials: sssp_1.3.0_pbe_precision

src/quacc/calculators/espresso/presets/molecule_efficiency.yaml

@@ -11,4 +11,4 @@ input_data:
 
 kpts: null
 
-parent_pseudopotentials: sssp_1.3.0_pbe_efficiency.yaml
+parent_pseudopotentials: sssp_1.3.0_pbe_efficiency

src/quacc/calculators/espresso/presets/semiconductors_efficiency.yaml

@@ -12,4 +12,4 @@ input_data:
 
 kspacing: 0.045
 
-parent_pseudopotentials: sssp_1.3.0_pbe_efficiency.yaml
+parent_pseudopotentials: sssp_1.3.0_pbe_efficiency

src/quacc/calculators/espresso/presets/semiconductors_precision.yaml

@@ -12,4 +12,4 @@ input_data:
 
 kspacing: 0.03
 
-parent_pseudopotentials: sssp_1.3.0_pbe_precision.yaml
+parent_pseudopotentials: sssp_1.3.0_pbe_precision

src/quacc/calculators/espresso/presets/tough_metal_clusters_efficiency.yaml

@@ -26,4 +26,4 @@ input_data:
 
 kpts: null
 
-parent_pseudopotentials: sssp_1.3.0_pbe_efficiency.yaml
+parent_pseudopotentials: sssp_1.3.0_pbe_efficiency

src/quacc/calculators/vasp/presets/BulkSet.yaml

@@ -18,5 +18,5 @@ inputs:
   prec: accurate
   sigma: 0.05
   xc: pbe
-parent_magmoms: magmoms_base.yaml
-parent_setups: setups_pbe64.yaml
+parent_magmoms: magmoms_base
+parent_setups: setups_pbe64

src/quacc/calculators/vasp/presets/QMOFSet.yaml

@@ -17,5 +17,5 @@ inputs:
   sigma: 0.01
   symprec: 1.0e-8
   xc: pbe
-parent_magmoms: magmoms_qmof.yaml
-parent_setups: setups_qmof.yaml
+parent_magmoms: magmoms_qmof
+parent_setups: setups_qmof

src/quacc/calculators/vasp/presets/SlabSet.yaml

@@ -6,4 +6,4 @@ inputs:
   encut: 450
   ivdw: 0
   xc: rpbe
-parent: BulkSet.yaml
+parent: BulkSet

src/quacc/utils/files.py

@@ -216,10 +216,10 @@ def load_yaml_calc(yaml_path: str | Path) -> dict[str, Any]:
     # the child file.
     for config_arg in deepcopy(config):
         if "parent" in config_arg.lower():
-            if Path(config[config_arg]).suffix not in (".yml", ".yaml"):
-                yaml_parent_path = yaml_path.parent / config[config_arg]
+            if Path(config[config_arg]).suffix in (".yml", ".yaml"):
+                yaml_parent_path = config[config_arg]
             else:
-                yaml_parent_path = Path(config[config_arg])
+                yaml_parent_path = yaml_path.parent / f"{config[config_arg]}.yaml"
             parent_config = load_yaml_calc(yaml_parent_path)
 
             for k, v in parent_config.items():

tests/core/calculators/espresso/test_espresso.py

@@ -125,7 +125,7 @@ def test_espresso_presets():
 
 
 def test_espresso_presets_gamma():
-    preset = "molecule_efficiency.yaml"
+    preset = "molecule_efficiency"
 
     calc = Espresso(preset=preset)