cp2k ☆

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Description:
Quantum chemistry and solid state physics software package

Type: Formula | Latest Version: 2025.1@0 | Tracked Since: Dec 17, 2025

Links: Homepage | formulae.brew.sh

Category: Other

Tags: chemistry scientific-computing simulation dft materials-science

Install: brew install cp2k

About:
CP2K is a versatile quantum chemistry and solid-state physics software package designed for atomistic simulations. It excels at performing molecular dynamics, density functional theory (DFT), and mixed methods calculations efficiently on high-performance computing systems. Its primary value is enabling large-scale simulations of complex systems in materials science and chemistry.

Key Features:

Supports various DFT methods including hybrid and double-hybrid functionals
Efficiently runs on single processors, multi-core, and massively parallel systems
Implements mixed Gaussian and plane-wave (GPW) method for scalability
Includes advanced features like QM/MM and path integral molecular dynamics

Use Cases:

Simulating chemical reactions and catalytic processes
Predicting material properties for battery and semiconductor research
Investigating biomolecular systems and drug interactions

Alternatives:

Quantum ESPRESSO – Focuses on plane-wave DFT, whereas CP2K's GPW approach is often more efficient for systems with localized electrons.
VASP – Commercial alternative with extensive material science features; CP2K is a powerful open-source competitor with unique methods.

License: GPL-2.0-or-later

Dependencies: fftw, gcc, libxc, open-mpi, openblas, scalapack

Bottles available for: arm64_tahoe, arm64_sequoia, arm64_sonoma, arm64_ventura, sonoma, ventura, arm64_linux, x86_64_linux

Version History

Detected	Rev	Change	Commit
Oct 24, 2025 4:49pm	0	VERSION_BUMP	fbad254d
Dec 27, 2024 2:29am	1	VERSION_BUMP	6c12447a
Sep 11, 2024 4:23pm	0	VERSION_BUMP	96bfee8f
Feb 4, 2024 2:17am	0	VERSION_BUMP	e6353df7
Oct 3, 2023 6:13pm	0	VERSION_BUMP	558e4c74
May 2, 2023 9:04pm	0	VERSION_BUMP	75bfab27