Skip to content

Maintenance updates and improve LJ parameter interpolation #16

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.

Sign up for GitHub

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

Jump to bottom
Merged
JMorado merged 26 commits into from
Nov 25, 2025
Merged

Maintenance updates and improve LJ parameter interpolation #16

JMorado merged 26 commits into from
Nov 25, 2025

Conversation

@JMorado
Copy link
Collaborator

@JMorado JMorado commented Nov 25, 2025

This PR introduces the following updates:

  • Set the energy expression of EMLECustomBondForce to "0" instead of an empty string to prevent intermittent errors on ppc64le architectures.
  • Add support for interpolating between sets of LJ parameters, therefore complementing the existing option for interpolating LJ energies. This seems to work better overlap for FEP calculations.
  • Update the README.
  • Various miscellaneous cleanups and improvements across the codebase.

@JMorado
Add alchemical groups
124e6dd
@JMorado
Update environment
4a0c55a
@JMorado
Update README
63945bf
@JMorado
Fix typos in README
268797f
@JMorado
Fix replacement of name in modification_kwargs
abec88d
@JMorado
Fix setting of MLPotential in strategies
807cffe
@JMorado
Update tests
a8f5607
@JMorado
Update hooks and formatting
1053fd8
@JMorado
Update environments
5dfb408
@JMorado
Update action version in workflow
fe7ce76
@JMorado
Bump Python version from 3.10 to 3.12
862bd5b
@JMorado
Correct env name
57b48bf
@JMorado
Update pre/post/skp dependencies of MLInterpolationModification
a7c4478
@JMorado
Update dependencies for ml mods
402e676
@JMorado
Update order for ml mods
3b988a4
@JMorado
Keep edge/node ordering
835175a
@JMorado
Bump to version 0.2.2
0b88d6d
@JMorado
Add Tang-Toennies to LJSoftCore
841fec3
@JMorado
Updates to OpenFF strategy
6e93c57
@JMorado
Generalise CT
3cd12ce
@JMorado
Pass arguments to EMLE+
3ab69df
@JMorado
Add option to interpolate between LJ parameters alongside existing LJ…
3885162 
… energy interpolation
@JMorado
Set energy function of EMLECustomBondForce to "0" instead of "" to av…
061a6ea 
…oid random errors on Bede
@JMorado
Update README
3946526
@JMorado
Prepare for EMLE+
f02610e
@JMorado
Merge branch 'main' into feature_alchemical_groups
5c09d49
@JMorado JMorado merged commit 002586c into main Nov 25, 2025
1 check passed
@JMorado JMorado deleted the feature_alchemical_groups branch November 25, 2025 10:53
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Reviewers

No reviews

Assignees

No one assigned

Labels

None yet

Projects

None yet

Milestone

No milestone

Development

Successfully merging this pull request may close these issues.

2 participants

@JMorado