Add the workflow function

jitterbug/parsl.py

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+"""Wrappers for functions compatible with the Parsl workflow engine"""
+from typing import Optional
+
+import ase
+
+from jitterbug.utils import make_calculator
+
+
+def get_energy(atoms: ase.Atoms, method: str, basis: Optional[str], **kwargs) -> float:
+    """Compute the energy of an atomic structure
+
+    Keyword arguments are passed to :meth:`make_calculator`.
+
+    Args:
+        atoms: Structure to evaluate
+        method: Name of the method to use (e.g., B3LYP)
+        basis: Basis set to use (e.g., cc-PVTZ)
+    Returns:
+        Energy (units: eV)
+    """
+
+    calc = make_calculator(method, basis, **kwargs)
+    return calc.get_potential_energy(atoms)

tests/files/water.xyz

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+3
+Properties=species:S:1:pos:R:3:forces:R:3 energy=-2080.5785031368773 pbc="F F F"
+O        2.53690888      -0.34072954       0.00000000       0.00346641       0.00474413       0.00000000
+H        3.29702983       0.24793463       0.00000000       0.00004343      -0.00355994      -0.00000000
+H        1.77686228       0.24789366      -0.00000000      -0.00350905      -0.00087620       0.00000000

tests/test_parsl.py

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+from ase.io import read
+
+from jitterbug.parsl import get_energy
+
+
+def test_energy(xyz_path):
+    atoms = read(xyz_path)
+    get_energy(atoms, 'pm7', None)