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Merge pull request #334 from pyiron/single_executor
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Use a single ProcessPoolExecutor
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jan-janssen authored Aug 31, 2024
2 parents fa7bb32 + 67b9c7e commit 2386e42
Showing 1 changed file with 7 additions and 8 deletions.
15 changes: 7 additions & 8 deletions tests/test_evcurve_lammps_function_parallel.py
Original file line number Diff line number Diff line change
Expand Up @@ -37,14 +37,13 @@ def test_calc_evcurve_functional(self):
executor=exe,
potential_dataframe=df_pot_selected,
)
structure_dict = generate_structures_helper(
structure=result_dict["structure_with_optimized_positions_and_volume"],
vol_range=0.05,
num_points=11,
strain_lst=None,
axes=("x", "y", "z"),
)
with ProcessPoolExecutor() as exe:
structure_dict = generate_structures_helper(
structure=result_dict["structure_with_optimized_positions_and_volume"],
vol_range=0.05,
num_points=11,
strain_lst=None,
axes=("x", "y", "z"),
)
result_dict = evaluate_with_parallel_executor(
evaluate_function=evaluate_with_lammps,
task_dict={"calc_energy": structure_dict},
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