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Pull requests: Colvars/colvars

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Pull requests list

Do not require harmonic walls start with nonzero k quick
#906 opened Jan 13, 2026 by jhenin Loading…
ABF using kernelized gradient grid
#905 opened Jan 12, 2026 by jhenin • Draft
WIP: Generate NAMD makefile
#902 opened Dec 19, 2025 by giacomofiorin • Draft
Extended dynamics for harmonic restraints
#900 opened Dec 14, 2025 by fhh2626 Loading…
feat!: mark the total forces invalid for startup steps
#899 opened Dec 10, 2025 by HanatoK • Draft
4
build: add HIP support
#894 opened Nov 25, 2025 by HanatoK • Draft
Replace static colvarmodule with class member
#886 opened Nov 18, 2025 by jhenin Loading…
14
Support self-hosted GitHub runners testing Only affects CI; not listed in outside PRs
#882 opened Nov 13, 2025 by giacomofiorin • Draft
Weighted poisson integration
#872 opened Oct 23, 2025 by jhenin Loading…
5 tasks done
30
Deprecate "enableFitGradients no" testing Only affects CI; not listed in outside PRs
#869 opened Oct 17, 2025 by HanatoK Loading…
4 tasks
7
Fixes suggested by clang-tidy
#867 opened Oct 13, 2025 by jhenin • Draft
1
Add clang-tidy CI workflow testing Only affects CI; not listed in outside PRs
#859 opened Sep 9, 2025 by giacomofiorin • Draft
8
Loop over replicas when computing well-tempered metadynamics scaling factor bugfix To be used only in PRs
#820 opened Jul 10, 2025 by giacomofiorin Loading…
1
6
Auto-update Dashboard from repo
#805 opened May 23, 2025 by jhenin • Draft
3 of 7 tasks
1
Support dynamic communication of atom buffers
#789 opened Apr 15, 2025 by giacomofiorin • Draft
17
Support full initialization of volumetric maps within Colvars NAMD VMD
#737 opened Oct 23, 2024 by giacomofiorin • Draft
@giacomofiorin
4
Bias-exchange metadynamics implementation NAMD script_API Control Colvars from scripts
#734 opened Oct 18, 2024 by giacomofiorin • Draft
[RFC] Work towards reusable CVCs
#700 opened Jun 29, 2024 by HanatoK • Draft
1 task done
39
Create abf::setup_output() for consistency
#687 opened Apr 12, 2024 by jhenin • Draft
1
Allow reusing computation and data between CVC objects optimization
#644 opened Dec 19, 2023 by giacomofiorin • Draft
1 of 3 tasks
15
Enable CTest on Windows builds
#533 opened May 3, 2023 by giacomofiorin • Draft
Implement reflecting boundary conditions for metadynamics bias
#525 opened Apr 17, 2023 by fabsugar • Draft
5
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