Skip to content

fix linting #1459

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

Open
alinelena wants to merge 1 commit into
base: develop
Choose a base branch
from
Open

fix linting #1459

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
1 commit
Select commit
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
2 changes: 0 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 @@ -195,8 +195,6 @@ def _resolve_head(head: Optional[Union[str, int]], available_heads: list) -> int
return 0

def _setup_compile(self, compile_mode: str) -> None:
import torch._dynamo as dynamo

from mace.tools.compile import configure_autograd_for_compile, simplify

if self._enable_oeq:
Expand Down
15 changes: 12 additions & 3 deletions mace/tools/finetuning_utils.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -236,7 +236,10 @@ def load_foundations_elements(
readout.linear_1.weight = torch.nn.Parameter(
model_readouts_one_linear_1_weight
)
if readout.linear_1.bias is not None and readout.linear_1.bias.numel() > 0:
if (
readout.linear_1.bias is not None
and readout.linear_1.bias.numel() > 0
):
model_readouts_one_linear_1_bias = (
model_foundations.readouts[i]
.linear_1.bias.view(-1)
Expand All @@ -259,7 +262,10 @@ def load_foundations_elements(
/ ((shape_input_1) / (shape_output_1)) ** 0.5
)
# if it has biases transfer them too
if readout.linear_mid.bias is not None and readout.linear_mid.bias.numel() > 0:
if (
readout.linear_mid.bias is not None
and readout.linear_mid.bias.numel() > 0
):
readout.linear_mid.bias = torch.nn.Parameter(
model_foundations.readouts[i]
.linear_mid.bias.repeat(len(model_heads))
Expand All @@ -277,7 +283,10 @@ def load_foundations_elements(
readout.linear_2.weight = torch.nn.Parameter(
model_readouts_one_linear_2_weight
)
if readout.linear_2.bias is not None and readout.linear_2.bias.numel() > 0:
if (
readout.linear_2.bias is not None
and readout.linear_2.bias.numel() > 0
):
model_readouts_one_linear_2_bias = (
model_foundations.readouts[i]
.linear_2.bias.view(-1)
Expand Down
8 changes: 6 additions & 2 deletions mace/tools/model_script_utils.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -32,8 +32,12 @@ def configure_model(
args.compute_stress = True

if compute_virials or compute_stress:
if args.error_table in ['PerAtomRMSE','PerAtomMAE','TotalRMSE', 'TotalMAE']:
args.error_table = "PerAtomRMSEstressvirials" if 'RMSE' in args.error_table else 'PerAtomMAEstressvirials'
if args.error_table in ["PerAtomRMSE", "PerAtomMAE", "TotalRMSE", "TotalMAE"]:
args.error_table = (
"PerAtomRMSEstressvirials"
if "RMSE" in args.error_table
else "PerAtomMAEstressvirials"
)

output_args = {
"energy": args.compute_energy,
Expand Down
4 changes: 1 addition & 3 deletions tests/test_calculator.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -856,9 +856,7 @@ def __init__(self, model_paths, device, default_dtype, **kwargs):
self.kwargs = kwargs

monkeypatch.setattr(foundations_models, "get_cache_dir", lambda: str(tmp_path))
monkeypatch.setattr(
foundations_models, "_urlretrieve_with_timeout", fake_download
)
monkeypatch.setattr(foundations_models, "_urlretrieve_with_timeout", fake_download)
monkeypatch.setattr(foundations_models, "MACECalculator", DummyCalculator)

kwargs = {"device": "cpu"}
Expand Down
Loading