Skip to content

Use first-party interface checks for torchsim. #1486

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
ilyes319 merged 2 commits into from
Jun 2, 2026
Merged

Use first-party interface checks for torchsim. #1486

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
58a1792
use first-party testing
CompRhys May 26, 2026
1ebcd1c
doc
CompRhys May 26, 2026
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
12 changes: 10 additions & 2 deletions mace/calculators/mace_torchsim.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -488,7 +488,7 @@ def compute_forces(self) -> bool:
def compute_stress(self) -> bool:
return self._compute_stress

def forward(self, state: Any) -> Dict[str, torch.Tensor]:
def forward(self, state: Any, **_kwargs: Any) -> Dict[str, torch.Tensor]:
if ts is None:
raise RuntimeError(
"torch-sim is required to call MaceTorchSimModel.forward"
Expand Down Expand Up @@ -601,7 +601,15 @@ def forward(self, state: Any) -> Dict[str, torch.Tensor]:
data_dict["total_spin"] = total_spin

if self._is_polar:
if total_spin is not None and (total_spin == 0).all():
if "total_charge" not in data_dict:
data_dict["total_charge"] = torch.zeros(
self.n_systems, device=self._device, dtype=self._dtype
)
if "total_spin" not in data_dict:
data_dict["total_spin"] = torch.ones(
self.n_systems, device=self._device, dtype=self._dtype
)
elif (data_dict["total_spin"] == 0).all():
log.warning(
"PolarMACE detected with total_spin=0 for all systems. "
"MACE's default total_spin is 1.0; if this is unintentional, "
Expand Down
Loading
Loading