# cp2k/cp2k

Quantum chemistry and solid state physics software package

Repository: https://github.com/cp2k/cp2k
Canonical: https://ross.abutalabs.com/products/cp2k
Homepage: https://www.cp2k.org
Language: Fortran
License: GPL-2.0
License Family: copyleft
Topics: quantum-chemistry, simulation, hpc, material-science
Last push: 2026-09-02T16:06:04+00:00

## Health v2 (maintenance only)
Score: 89/100 (v2, computed 2026-09-03T02:20:16.233290+00:00)
- activity 100, release rhythm 69, longevity 100
- inputs: {"age_days": 2892, "days_push": 0, "days_rel": 49, "gap_med": 177.5, "n_releases_24m": 5}
- flags: none
- formula: round(0.45*activity + 0.35*rhythm + 0.20*longevity); archived -> min(score, 10)

## Adoption (not part of the score)
Stars 1198, forks 496 (observed 2026-09-03T02:15:10.282662+00:00)

## What it is
CP2K is an open-source quantum chemistry and solid state physics package for atomistic simulations of molecular, liquid, periodic, and biological systems. It supports DFT (GPW/GAPW), MP2, RPA, GW, tight-binding, semi-empirical methods, and classical force fields, and scales to massively parallel HPC systems via MPI, OpenMP, and GPU acceleration.

## Use cases
- run density functional theory calculations on molecules and crystals
- perform ab-initio molecular dynamics simulations
- simulate periodic solid state and material systems
- compute transition states with NEB or dimer methods
- run metadynamics or Monte Carlo simulations of liquids
- model large systems with linear-scaling electronic structure methods
- do QM/MM simulations of biological systems
- calculate vibrational spectra and core level spectroscopy

## When to choose
- you need DFT, MP2, RPA, or GW calculations with strong HPC scalability
- you simulate periodic solids, liquids, or large molecular systems
- you want GPU-accelerated (CUDA/HIP) quantum chemistry at scale
- you need ab-initio molecular dynamics or enhanced sampling methods
- you want a free, GPL-licensed alternative to commercial quantum chemistry codes

## When to avoid
- you need a simple GUI-driven quantum chemistry workflow
- you lack experience with electronic structure theory and HPC toolchains
- you only need small-molecule single-point calculations where simpler tools suffice
- you need proprietary support or warranties

## Facets
- artifact type: application
- maturity: stable
- function: simulation, machine-learning, gpu-computing, math
- domain: chemistry, simulation
- platform: windows, cross-platform, cpp
- tags: quantum-chemistry, dft, molecular-dynamics, density-functional-theory, computational-chemistry, mpi, hpc, solid-state-physics, ab-initio, gpgpu, physics, materials-science, linux, macos, gpu, fortran

## Member repositories
- cp2k/cp2k (main) score 89

## Provenance
- Observed fields: from GitHub, fetched 2026-09-03T02:15:10.282662+00:00.
- Health v2: computed from the inputs above; adoption is never an input.
- Inferred fields (summary, facets, guidance): AI-extracted, prompt v1, taxonomy v1, on 2026-08-30T06:22:05.490120+00:00, confidence not recorded.
  - readme: https://github.com/cp2k/cp2k (fetched 2026-09-03T02:15:10.282662+00:00, sha f1f3e48a62c3)
  - homepage: https://www.cp2k.org (fetched 2026-08-29T12:29:09.312146+00:00, sha 872e75024f63)
  - site_page: https://www.cp2k.org/about (fetched 2026-08-29T12:29:09.321456+00:00, sha 872e75024f63)
  - site_page: https://www.cp2k.org/about?do=login&sectok= (fetched 2026-08-29T12:29:09.323548+00:00, sha 6ae348f39644)
  - site_page: https://www.cp2k.org/about?do=recent (fetched 2026-08-29T12:29:09.325344+00:00, sha b42daa6876d4)
  - site_page: https://www.cp2k.org/about?do=index (fetched 2026-08-29T12:29:09.329508+00:00, sha 89cf1a59a30a)
  - site_page: https://www.cp2k.org/features (fetched 2026-08-29T12:29:09.331633+00:00, sha cab09db406f0)
  - site_page: https://manual.cp2k.org/trunk/changelog.html (fetched 2026-08-29T12:29:09.333859+00:00, sha c770f7953492)
  - site_page: https://www.cp2k.org/faq (fetched 2026-08-29T12:29:09.336738+00:00, sha 5ada5c070402)
- Data as of 2026-08-30T08:39:29.467469+00:00.