Skip to content
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.

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

feat(pt): train with energy Hessian #4169

Merged
merged 223 commits into from
Dec 27, 2024

Merge branch 'devel' into enerhess

2780984
Select commit
Loading
Failed to load commit list.
Merged

feat(pt): train with energy Hessian #4169

Merge branch 'devel' into enerhess
2780984
Select commit
Loading
Failed to load commit list.
Codecov / codecov/patch succeeded Dec 9, 2024 in 0s

75.12% of diff hit (within 100.00% threshold of 83.75%)

View this Pull Request on Codecov

75.12% of diff hit (within 100.00% threshold of 83.75%)

Annotations

Check warning on line 307 in deepmd/entrypoints/test.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

deepmd/entrypoints/test.py#L307

Added line #L307 was not covered by tests

Check warning on line 359 in deepmd/entrypoints/test.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

deepmd/entrypoints/test.py#L358-L359

Added lines #L358 - L359 were not covered by tests

Check warning on line 426 in deepmd/entrypoints/test.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

deepmd/entrypoints/test.py#L424-L426

Added lines #L424 - L426 were not covered by tests

Check warning on line 461 in deepmd/entrypoints/test.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

deepmd/entrypoints/test.py#L460-L461

Added lines #L460 - L461 were not covered by tests

Check warning on line 548 in deepmd/entrypoints/test.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

deepmd/entrypoints/test.py#L546-L548

Added lines #L546 - L548 were not covered by tests

Check warning on line 555 in deepmd/entrypoints/test.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

deepmd/entrypoints/test.py#L555

Added line #L555 was not covered by tests

Check warning on line 591 in deepmd/entrypoints/test.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

deepmd/entrypoints/test.py#L590-L591

Added lines #L590 - L591 were not covered by tests

Check warning on line 621 in deepmd/entrypoints/test.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

deepmd/entrypoints/test.py#L620-L621

Added lines #L620 - L621 were not covered by tests

Check warning on line 252 in deepmd/infer/deep_pot.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

deepmd/infer/deep_pot.py#L252

Added line #L252 was not covered by tests

Check warning on line 255 in deepmd/infer/deep_pot.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

deepmd/infer/deep_pot.py#L255

Added line #L255 was not covered by tests

Check warning on line 136 in deepmd/pt/infer/deep_eval.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

deepmd/pt/infer/deep_eval.py#L135-L136

Added lines #L135 - L136 were not covered by tests

Check warning on line 465 in deepmd/pt/loss/ener.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

deepmd/pt/loss/ener.py#L464-L465

Added lines #L464 - L465 were not covered by tests

Check warning on line 476 in deepmd/pt/loss/ener.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

deepmd/pt/loss/ener.py#L474-L476

Added lines #L474 - L476 were not covered by tests

Check warning on line 485 in deepmd/pt/loss/ener.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

deepmd/pt/loss/ener.py#L485

Added line #L485 was not covered by tests

Check warning on line 270 in deepmd/pt/model/model/__init__.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

deepmd/pt/model/model/__init__.py#L270

Added line #L270 was not covered by tests

Check warning on line 46 in deepmd/pt/model/model/ener_hess_model.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

deepmd/pt/model/model/ener_hess_model.py#L45-L46

Added lines #L45 - L46 were not covered by tests

Check warning on line 61 in deepmd/pt/model/model/ener_hess_model.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

deepmd/pt/model/model/ener_hess_model.py#L50-L61

Added lines #L50 - L61 were not covered by tests

Check warning on line 94 in deepmd/pt/model/model/ener_hess_model.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

deepmd/pt/model/model/ener_hess_model.py#L94

Added line #L94 was not covered by tests

Check warning on line 101 in deepmd/pt/model/model/ener_hess_model.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

deepmd/pt/model/model/ener_hess_model.py#L100-L101

Added lines #L100 - L101 were not covered by tests

Check warning on line 1237 in deepmd/pt/train/training.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

deepmd/pt/train/training.py#L1236-L1237

Added lines #L1236 - L1237 were not covered by tests

Check warning on line 1290 in deepmd/pt/train/training.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

deepmd/pt/train/training.py#L1290

Added line #L1290 was not covered by tests

Check warning on line 1300 in deepmd/pt/train/training.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

deepmd/pt/train/training.py#L1300

Added line #L1300 was not covered by tests