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parallel opt_geometry more tunable parameters #89

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parallel opt_geometry more tunable parameters #89

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15 changes: 12 additions & 3 deletions src/Auto3D/ASE/geometry.py
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Original file line number Diff line number Diff line change
Expand Up @@ -16,7 +16,8 @@
torch.backends.cudnn.allow_tf32 = False


def opt_geometry(path: str, model_name:str, gpu_idx=0, opt_tol=0.003, opt_steps=5000):
def opt_geometry(path: str, model_name:str, gpu_idx=0, opt_tol=0.003, opt_steps=5000,
patience=None, batchsize_atoms=4096):
"""
Geometry optimization interface with FIRE optimizer.

Expand All @@ -30,6 +31,10 @@ def opt_geometry(path: str, model_name:str, gpu_idx=0, opt_tol=0.003, opt_steps=
:type opt_tol: float, optional
:param opt_steps: Maximum geometry optimization steps, defaults to 5000
:type opt_steps: int, optional
:param patience: A conformer will be dropped if the force does not decrease after patience steps, defaults to None
:type patience: int, optional
:param batchsize_atoms: Batch size for the atoms, defaults to 4096. Recommended to be 1024 * memory_size (in GB)
:type batchsize_atoms: int, optional
"""
ev2hatree = 1/hartree2ev
#create output path that is in the same directory as the input file
Expand All @@ -45,8 +50,12 @@ def opt_geometry(path: str, model_name:str, gpu_idx=0, opt_tol=0.003, opt_steps=
else:
device = torch.device("cpu")

opt_config = {"opt_steps": opt_steps, "opttol": opt_tol,
"patience": opt_steps, "batchsize_atoms": 1024}
if patience:
opt_config = {"opt_steps": opt_steps, "opttol": opt_tol,
"patience": patience, "batchsize_atoms": batchsize_atoms}
else:
opt_config = {"opt_steps": opt_steps, "opttol": opt_tol,
"patience": opt_steps, "batchsize_atoms": batchsize_atoms}
opt_engine = optimizing(path, outpath, model_name, device, opt_config)
opt_engine.run()

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