Support in run_calcs for models that implement arbitrary properties, …

…and support for MLPs that don't have forces (#2218)

## Summary of Changes

Small change to `run_calc` so that arbitrary properties can be requested
(including but not limited to energy/forces), and small change to the
mlp.core.static_job so that forces are not already required for those
calculators. This is also useful for ML models that predict properties
beyond energy/forces.

Currently, if a MLP calculator does not implement forces,
mlp.core.static_job will throw a PropertyNotImplemented error.

---------

Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Co-authored-by: Andrew S. Rosen <asrosen93@gmail.com>

src/quacc/recipes/mlp/core.py

@@ -21,7 +21,10 @@
 
 @job
 def static_job(
- atoms: Atoms, method: Literal["mace-mp-0", "m3gnet", "chgnet"], **calc_kwargs
+ atoms: Atoms,
+ method: Literal["mace-mp-0", "m3gnet", "chgnet"],
+ properties: list[str] | None = None,
+ **calc_kwargs,
 ) -> RunSchema:
  """
  Carry out a single-point calculation.
@@ -32,6 +35,8 @@ def static_job(
  Atoms object
  method
  Universal ML interatomic potential method to use
+ properties
+ A list of properties to obtain. Defaults to ["energy", "forces"]
  **calc_kwargs
  Custom kwargs for the underlying calculator. Set a value to
  `quacc.Remove` to remove a pre-existing key entirely. For a list of available
@@ -45,7 +50,9 @@ def static_job(
  See the type-hint for the data structure.
  """
  atoms.calc = pick_calculator(method, **calc_kwargs)
- final_atoms = run_calc(atoms, get_forces=True)
+ if properties is None:
+ properties = ["energy", "forces"]
+ final_atoms = run_calc(atoms, properties=properties)
  return summarize_run(
  final_atoms, atoms, additional_fields={"name": f"{method} Static"}
  )

src/quacc/runners/ase.py

@@ -8,6 +8,7 @@
 from typing import TYPE_CHECKING, Callable
 
 import numpy as np
+from ase.calculators import calculator
 from ase.filters import FrechetCellFilter
 from ase.io import Trajectory, read
 from ase.optimize import BFGS
@@ -67,7 +68,7 @@ def run_calc(
  atoms: Atoms,
  geom_file: str | None = None,
  copy_files: SourceDirectory | dict[SourceDirectory, Filenames] | None = None,
- get_forces: bool = False,
+ properties: list[str] | None = None,
 ) -> Atoms:
  """
  Run a calculation in a scratch directory and copy the results back to the original
@@ -89,8 +90,8 @@ def run_calc(
  varies between codes.
  copy_files
  Files to copy (and decompress) from source to the runtime directory.
- get_forces
- Whether to use `atoms.get_forces()` instead of `atoms.get_potential_energy()`.
+ properties
+ List of properties to calculate. Defaults to ["energy"] if `None`.
 
  Returns
  -------
@@ -104,11 +105,11 @@ def run_calc(
  tmpdir, job_results_dir = calc_setup(atoms, copy_files=copy_files)
 
  # Run calculation
+ if properties is None:
+ properties = ["energy"]
+
  try:
- if get_forces:
- atoms.get_forces()
- else:
- atoms.get_potential_energy()
+ atoms.calc.calculate(atoms, properties, calculator.all_changes)
  except Exception as exception:
  terminate(tmpdir, exception)