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update to gemnet-oc hydra force head to work with amp #825

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merged 4 commits into from
Sep 5, 2024
Merged

update to gemnet-oc hydra force head to work with amp #825

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997b39d
updated gemnet hydra force head to work with amp
wood-b Sep 2, 2024
953d884
remove use_amp
wood-b Sep 4, 2024
c4b7041
Merge branch 'main' into gemnet_force_hydra
wood-b Sep 4, 2024
5df157b
Merge branch 'main' into gemnet_force_hydra
misko Sep 4, 2024
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16 changes: 14 additions & 2 deletions src/fairchem/core/models/gemnet_oc/gemnet_oc.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1489,12 +1489,17 @@ def forward(
@registry.register_model("gemnet_oc_force_head")
class GemNetOCForceHead(nn.Module, HeadInterface):
def __init__(
self, backbone, num_global_out_layers: int, output_init: str = "HeOrthogonal"
self,
backbone,
num_global_out_layers: int,
use_amp: bool = True,
output_init: str = "HeOrthogonal",
):
super().__init__()

self.direct_forces = backbone.direct_forces
self.forces_coupled = backbone.forces_coupled
self._use_amp = use_amp

emb_size_edge = backbone.edge_emb.dense.linear.out_features
if self.direct_forces:
Expand Down Expand Up @@ -1523,11 +1528,18 @@ def __init__(
out_initializer = get_initializer(output_init)
self.out_forces.reset_parameters(out_initializer)

@property
def use_amp(self):
return self._use_amp

def forward(
self, data: Batch, emb: dict[str, torch.Tensor]
) -> dict[str, torch.Tensor]:
if self.direct_forces:
x_F = self.out_mlp_F(torch.cat(emb["xs_F"], dim=-1))
if self.use_amp:
x_F = self.out_mlp_F(torch.cat(emb["xs_F"], dim=-1))
else:
x_F = self.out_mlp_F(torch.cat(emb["xs_F"], dim=-1).float())
with torch.cuda.amp.autocast(False):
F_st = self.out_forces(x_F.float())

Expand Down
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