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Commits on Oct 23, 2025

• test: add AutoDiff files for rmsd_sym_harmonic-fixed

  HanatoK

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• test: Functional test for atomPermutation

  

  jhenin

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  HanatoK

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Commits on Oct 15, 2025

• Copy dashboard VERSION file

  jhenin

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• test: update the test files

  

  HanatoK

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  jhenin

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• fix: reset the atom group gradients and rerun calc_gradients

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  HanatoK

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  jhenin

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Commits on Oct 14, 2025

• Fix update-colvars-code.sh for Gromacs

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  jhenin

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Commits on Oct 13, 2025

• Update version strings

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  jhenin

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• Make non-MTS colvars always awake

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  jhenin

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• test: parse the argv with CLI11

  

  HanatoK

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  jhenin

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• test: Step up CodeQL

  

  giacomofiorin

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  jhenin

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• Revert "test: try alternative approach to source the oneapi.sh"

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  HanatoK

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  jhenin

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• test: Make container build portable

  

  giacomofiorin

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  jhenin

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  ca1ceed

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• test: Small fixes to OneAPI bash init script

  

  giacomofiorin

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  jhenin

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• test: add ncurses-devel to CentOS9-oneAPI.def

  

  HanatoK

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  jhenin

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• test: try alternative approach to source the oneapi.sh

  

  HanatoK

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  jhenin

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• test: show where the top level directory is for debugging

  

  HanatoK

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  jhenin

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  690c112

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• test: add the -m flag to spiff when comparing absolute errors

  

  HanatoK

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  jhenin

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• test: collect ARM64 and oneAPI test results

  

  HanatoK

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  jhenin

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• test: update the protein_cvs reference data

  

  HanatoK

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  jhenin

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• test: disable dipoleangle_harmonic-fixed and protein_cvs

  

  HanatoK

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  jhenin

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• test: disable dipoleangle_harmonic-fixed and protein_cvs

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  HanatoK

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  jhenin

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• test: use bash to run the script to compare the results by spiff

  

  HanatoK

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  jhenin

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• test: add a script to compare the results by spiff

  

  HanatoK

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  jhenin

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• test: add AutoDiff reference files for stub tests

  

  HanatoK

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  jhenin

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• test: output the forces for future testing

  

  HanatoK

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  jhenin

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• test: write the test output files with stub for future testing

  

  HanatoK

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  jhenin

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Commits on Sep 18, 2025

• Update version strings

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  giacomofiorin

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• doc: Warn about using deprecated feature

  giacomofiorin

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• fix: Disable unsupported change of configuration for linear and walls restraints

  giacomofiorin

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• doc: Explicitly set step_number values as long integer for clarity

  giacomofiorin

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• docs: Document moving harmonic walls

  

  jhenin

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  giacomofiorin

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• test: Update forgotten Gromacs regtest

  

  jhenin

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  giacomofiorin

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• fix: explicit call to constructors

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  jhenin

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  giacomofiorin

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  cf11414

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• test: add LAMMPS and NAMD tests for moving walls

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  jhenin

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  giacomofiorin

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• test: Update Gromacs regtest reference files

  

  jhenin

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  giacomofiorin

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