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deepmodeling / deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics
https://docs.deepmodeling.com/projects/deepmd/
GNU Lesser General Public License v3.0
1.41k stars 487 forks source link

feat(pt): support complete form energy loss #3782

Closed iProzd closed 2 months ago

iProzd commented 2 months ago

Support atomic energy, atomic prefactor force, generalized force, relative_f, enable_atom_ener_coeff for EnergyStdLoss. Support atomic energy, enable_atom_ener_coeff for EnergySpinLoss.

virial support for EnergySpinLoss needs discussion and another PR.

Summary by CodeRabbit

coderabbitai[bot] commented 2 months ago

Walkthrough

The update enhances the energy loss computation in the deepmd library by introducing new parameters and attributes for improved functionality. These changes impact ener.py and ener_spin.py, enabling support for relative forces, atomic energy coefficients, and generalized coordinates. The test suite has been expanded to validate these enhancements thoroughly.

Changes

File Change Summary
deepmd/pt/loss/ener.py Added new parameters and attributes for relative forces, atomic energy coefficients, and generalized coordinates. Enhanced class logic accordingly.
deepmd/pt/loss/ener_spin.py Introduced atomic energy coefficient handling and updated energy computation logic in the forward method. Removed outdated parameters.
source/tests/pt/test_loss.py Renamed existing test class, added new test classes, and methods to validate the new features and parameters.

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codecov[bot] commented 2 months ago

Codecov Report

Attention: Patch coverage is 90.67797% with 11 lines in your changes are missing coverage. Please review.

Project coverage is 82.59%. Comparing base (2bf0769) to head (f4a3559).

Files Patch % Lines
deepmd/pt/loss/ener.py 90.10% 9 Missing :warning:
deepmd/pt/loss/ener_spin.py 92.59% 2 Missing :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## devel #3782 +/- ## ========================================== + Coverage 82.49% 82.59% +0.09% ========================================== Files 515 515 Lines 48642 48726 +84 Branches 2980 2979 -1 ========================================== + Hits 40126 40243 +117 + Misses 7605 7572 -33 Partials 911 911 ```

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