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Backport updates to LAMMPS interface files#916

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giacomofiorin merged 4 commits intomasterfrom
lammps-updates
Apr 16, 2026
Merged

Backport updates to LAMMPS interface files#916
giacomofiorin merged 4 commits intomasterfrom
lammps-updates

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@giacomofiorin giacomofiorin commented Feb 9, 2026

This PR merges in some small changes from the LAMMPS repo to the FixColvars implementation, as well as numerous changes from this LAMMPS PR: lammps/lammps#4866

To simplify conflict management, fix_colvars.{cpp,h} are now being tracked as patches only, consistent with what is currently done in GROMACS and NAMD.

@giacomofiorin giacomofiorin marked this pull request as ready for review March 26, 2026 20:56
@jhenin jhenin self-requested a review March 30, 2026 13:09
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jhenin commented Mar 30, 2026

7 out of 10 patch chunks fail to apply on current lammps release branch, then fix_colvars.cpp doesn't build.

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7 out of 10 patch chunks fail to apply on current lammps release branch, then fix_colvars.cpp doesn't build.

@jhenin Was your worktree out of sync? It works for me on the LAMMPS develop branch. I just made a small update. If the tests pass, I'll merge before it becomes stale again and submit a PR to update LAMMPS

@giacomofiorin giacomofiorin merged commit 6e14fc9 into master Apr 16, 2026
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@giacomofiorin giacomofiorin deleted the lammps-updates branch April 16, 2026 20:09
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