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change calculate_efs and calculate_energy to instance variables #319

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merged 1 commit into from
Aug 31, 2022
Merged

change calculate_efs and calculate_energy to instance variables #319

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10 changes: 6 additions & 4 deletions flare/otf.py
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Original file line number Diff line number Diff line change
Expand Up @@ -192,17 +192,19 @@ def __init__(
self.last_dft_step = 0

# Set the prediction function based on user inputs.
self.calculate_energy = calculate_energy
self.calculate_efs = calculate_efs
# Force only prediction.
if (n_cpus > 1 and gp.per_atom_par and gp.parallel) and not (
calculate_energy or calculate_efs
self.calculate_energy or self.calculate_efs
):
self.pred_func = predict.predict_on_structure_par
elif not (calculate_energy or calculate_efs):
elif not (self.calculate_energy or self.calculate_efs):
self.pred_func = predict.predict_on_structure
# Energy and force prediction.
elif (n_cpus > 1 and gp.per_atom_par and gp.parallel) and not (calculate_efs):
elif (n_cpus > 1 and gp.per_atom_par and gp.parallel) and not (self.calculate_efs):
self.pred_func = predict.predict_on_structure_par_en
elif not calculate_efs:
elif not self.calculate_efs:
self.pred_func = predict.predict_on_structure_en
# Energy, force, and stress prediction.
elif n_cpus > 1 and gp.per_atom_par and gp.parallel:
Expand Down