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Pull requests: duartegroup/mlp-train

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Pull requests list

Add potential pixi implementation
#235 opened Jun 3, 2026 by jackleland Loading…
1
Added print_structures option
#234 opened May 4, 2026 by charlielutra Contributor Loading…
2
Bump julia-actions/setup-julia from 2 to 3 in the gha-dependencies group dependencies Pull requests that update a dependency file github_actions Pull requests that update GitHub Actions code
#233 opened May 1, 2026 by dependabot Bot Loading…
Enable unsupported-operator typing rule
#228 opened Apr 7, 2026 by danielhollas Collaborator Loading…
1
Update to python 3.11
#227 opened Apr 7, 2026 by danielhollas Collaborator • Draft
2
Fix implementation of reading from metadynamics file generated outside mlptrain
#209 opened Mar 27, 2026 by charlielutra Contributor Loading…
3
Add mace_params "valid_file"
#199 opened Mar 16, 2026 by ShichenD Contributor Loading…
2
MLIP TS Opt
#198 opened Mar 12, 2026 by JoeHolownia Contributor Loading…
Added wandb integration in MACE training
#197 opened Mar 12, 2026 by JoeHolownia Contributor Loading…
2
Handle init_configs with length 1
#194 opened Mar 3, 2026 by charlielutra Contributor Loading…
1
Add mcfile for plumed COM
#193 opened Mar 3, 2026 by charlielutra Contributor Loading…
1
Specify validation dataset
#187 opened Feb 23, 2026 by charlielutra Contributor Loading…
2
enable extra_configs option in active learning
#183 opened Feb 3, 2026 by ShichenD Contributor Loading…
3
Timeout Functionality
#176 opened Oct 29, 2025 by martinzola Member Loading…
1
Added a line to end of run_mlp_md function
#173 opened Oct 22, 2025 by charlielutra Contributor Loading…
1
Added npz_to_xyz function to utils.py
#172 opened Oct 21, 2025 by charlielutra Contributor Loading…
29
2D PES Function
#170 opened Sep 3, 2025 by JoeHolownia Contributor • Draft
Test docker
#168 opened Aug 22, 2025 by juraskov Member • Draft
1
ACE_descriptor_add_up
#157 opened Jun 17, 2025 by zoehengyi668 Contributor Loading…
1
redefine the kernel similarity here
#156 opened Jun 17, 2025 by zoehengyi668 Contributor Loading…
1
Add support for containers
#155 opened Jun 12, 2025 by jackleland Loading…
2
Keep QM output files
#147 opened May 29, 2025 by juraskov Member Loading…
4 tasks done
24
Implement maximum time limit for dynamics simulations and submitted processes for gen_active_config
#144 opened May 19, 2025 by jackleland Loading…
18
WIP: Update ACE to ACEpotentials 0.6.9
#132 opened Feb 14, 2025 by juraskov Member • Draft
1 of 6 tasks
1
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