Bump mace-torch from 0.3.12 to 0.3.13

[dependabot]

Bumps mace-torch from 0.3.12 to 0.3.13.

Release notes

Sourced from mace-torch's releases.

v0.3.13

MACE 0.3.13 Release Notes

🚀 LAMMPS Integration Enhancements

• Added new MLIAP interface for LAMMPS, enabling significantly improved performance and flexibility. (Documentation)
• Implemented CuEquivariance support in LAMMPS models for GPU acceleration.
• Added multi-GPU inference support for large-scale molecular dynamics simulations using MPI message passing of intermediate tensors for effecient scaling.
• Improved timing and profiling capabilities via environment variable controls.
• New command-line option in create_lammps_model.py to select between libtorch (legacy) and MLIAP formats:

# Convert model to MLIAP format
python -m mace.cli.create_lammps_model model.pt --format=mliap

---

🧮 Atomic Stresses Computation

• Added support for computing atomic stresses and atomic virials.
• Useful for analyzing local stress distributions in materials simulations.

from mace.calculators import mace_mp
from ase import build
Create structure with 10 atoms
atoms = build.bulk("Al", "fcc", a=4.05, cubic=True)
atoms = atoms.repeat((2, 2, 2))
calc = mace_mp(device="cpu", compute_atomic_stresses=True)
atoms.set_calculator(calc)
atoms.get_potential_energy()
stress = atoms.get_stress()
stresses = atoms.get_stresses()
print("Stress tensor:\n", stress.shape)
print("Stresses tensor:\n", stresses.shape)

---

🗝️ Property Keys System Redesign

• Reworked the property keys system for improved flexibility and maintainability.
• Introduced KeySpecification class to manage mappings between data formats.
• Added DefaultKeys enum to standardize access patterns.
• Enhanced error reporting when keys are missing.

... (truncated)

Commits

• b5faaa0 Merge pull request #942 from ACEsuit/develop
• c75078f Merge pull request #941 from ACEsuit/select_head_device
• cd11e64 Merge pull request #926 from ACEsuit/develop
• 5646a98 skip first test foundation on CI
• 2c0813e try medium model for test foundation
• 33c0a26 Update test_foundations.py
• 298e4e5 Merge pull request #931 from ACEsuit/search_head_default
• 7112c26 Pass map_location=device to select_head.py torch.load
• 9417f32 Merge pull request #937 from ACEsuit/933-hotfix
• 6dc0427 fix keyspec being modified inplace
• Additional commits viewable in compare view

Dependabot will resolve any conflicts with this PR as long as you don't alter it yourself. You can also trigger a rebase manually by commenting @dependabot rebase.

---

Dependabot commands and options

You can trigger Dependabot actions by commenting on this PR:

• @dependabot rebase will rebase this PR
• @dependabot recreate will recreate this PR, overwriting any edits that have been made to it
• @dependabot merge will merge this PR after your CI passes on it
• @dependabot squash and merge will squash and merge this PR after your CI passes on it
• @dependabot cancel merge will cancel a previously requested merge and block automerging
• @dependabot reopen will reopen this PR if it is closed
• @dependabot close will close this PR and stop Dependabot recreating it. You can achieve the same result by closing it manually
• @dependabot show <dependency name> ignore conditions will show all of the ignore conditions of the specified dependency
• @dependabot ignore this major version will close this PR and stop Dependabot creating any more for this major version (unless you reopen the PR or upgrade to it yourself)
• @dependabot ignore this minor version will close this PR and stop Dependabot creating any more for this minor version (unless you reopen the PR or upgrade to it yourself)
• @dependabot ignore this dependency will close this PR and stop Dependabot creating any more for this dependency (unless you reopen the PR or upgrade to it yourself)