cp2k / cp2k
git clone https://github.com/cp2k/cp2k.git
v2026.2 · 3mo ago
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Fortran package for atomistic simulations of solids, liquids, and molecules using DFT, semi-empirical, and force-field methods.
Why you might care
Built for computational chemists and materials scientists running molecular dynamics, metadynamics, or transition state searches at scale. It supports GPW/GAPW DFT alongside xTB, MP2, GW, and classical force fields, and parallelizes via MPI, threads, and GPUs (CUDA, HIP, OpenCL).
+2
stars, 24h · #9,598
+~10
stars, 7 days · #12,137
+20
stars, 30 days · #25,211
1.2k
★ total · +1% this week
515
forks · 133 open issues
Star history (as recorded here)
LanguageFortran
LicenseGPL-2.0
Created2018-10-02 (8y ago)
Last pushtoday
Watchers32
OwnerOrganization
Seen on GitHub Trending
- 2026-10-24 — #6 daily in fortran · +2 ★
- 2026-10-24 — #6 monthly in fortran · +20 ★
- 2026-10-23 — #3 daily in fortran · +1 ★
- 2026-10-23 — #5 monthly in fortran · +19 ★
- 2026-10-22 — #5 daily in fortran · +1 ★
- 2026-10-22 — #6 monthly in fortran · +18 ★
- 2026-10-21 — #6 daily in fortran · +1 ★
- 2026-10-21 — #6 monthly in fortran · +17 ★
- 2026-10-20 — #6 daily in fortran
- 2026-10-20 — #6 monthly in fortran · +17 ★
GitHub topics
Links
- GitHub: github.com/cp2k/cp2k
- Homepage: https://www.cp2k.org
- Releases · Issues · Hacker News mentions
README
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Blurb generated by claude-haiku-5-5 1d ago. Star deltas marked ~ are extrapolated from partial history.