feat(pt): support complete form energy loss

[iProzd]

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

• New Features

  • Introduced new parameters for enhanced energy loss computation, including relative_f, enable_atom_ener_coeff, and numb_generalized_coord.
  • Improved handling of atomic energy loss with the addition of pref_ae calculation.

• Bug Fixes

  • Refined conditional logic for energy computation to ensure accurate handling of new parameters.

• Tests

  • Expanded test coverage with new classes and methods to validate the new features and ensure consistency.

[coderabbitai]

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 Removed outdated parameters.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.

Possibly related issues

• EnergySpinLoss needs support for virial, atomic energy and atomic pref #3527: The changes in this PR address the need for support for virial, atomic energy, and atomic pref in EnergySpinLoss.

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[coderabbitai]

Actionable comments posted: 4

Out of diff range and nitpick comments (1)

source/tests/pt/test_loss.py (1)

Line range hint 132-197: The TensorFlow placeholder initialization can be extracted into a separate method to improve readability and maintainability.

# tf
self.g = tf.Graph()
with self.g.as_default():
    t_cur_lr, t_natoms, t_penergy, t_pforce, t_pvirial, t_patom_energy, t_lenergy, t_lforce, t_lvirial, t_latom_energy, t_atom_pref, t_atom_ener_coeff, t_drdq, find_energy, find_force, find_virial, find_atom_energy, find_atom_pref, find_drdq, find_atom_ener_coeff = self._initialize_tf_placeholders()
    model_dict = {
        "energy": t_penergy,
        "force": t_pforce,
        "virial": t_pvirial,
        "atom_ener": t_patom_energy,
    }
    label_dict = {
        "energy": t_lenergy,
        "force": t_lforce,
        "virial": t_lvirial,
        "atom_ener": t_latom_energy,
        "atom_pref": t_atom_pref,
        "drdq": t_drdq,
        "atom_ener_coeff": t_atom_ener_coeff,
        "find_energy": find_energy,
        "find_force": find_force,
        "find_virial": find_virial,
        "find_atom_ener": find_atom_energy,
        "find_atom_pref": find_atom_pref,
        "find_drdq": find_drdq,
        "find_atom_ener_coeff": find_atom_ener_coeff,
    }
    self.tf_loss_sess = self.tf_loss.build(
        t_cur_lr, t_natoms, model_dict, label_dict, ""
    )

[codecov]

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 ⚠️
deepmd/pt/loss/ener_spin.py	92.59%	2 Missing ⚠️

Additional details and impacted files

@@            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              

☔ View full report in Codecov by Sentry.
📢 Have feedback on the report? Share it here.

[coderabbitai]

Actionable comments posted: 5