BSD Portsscience/cp2k 2026.2 FreeBSD
Quantum chemistry and solid state physics software package
- System
- FreeBSD
- Repository
- FreeBSD ports
- Maintainer
- [email protected]
- Last update
- Commit
24ee2c8cca- License
- GPLv2+
- Categories
- science
- Package size
- 310448.2 KiB, 432880.6 KiB installed
Description
CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. CP2K provides a general framework for different modeling methods such as DFT using the mixed Gaussian and plane waves approaches GPW and GAPW. Supported theory levels include DFTB, LDA, GGA, MP2, RPA, semi-empirical methods (AM1, PM3, PM6, RM1, MNDO, ...), and classical force fields (AMBER, CHARMM, ...). CP2K can do simulations of molecular dynamics, metadynamics, Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy, energy minimization, and transition state optimization using NEB or dimer method.
Install
Binary package:
pkg install cp2kFrom the ports tree:
cd /usr/ports/science/cp2k/ && make install cleanTo depend on this port in another port's Makefile:
RUN_DEPENDS= cp2k>0:science/cp2k
LIB_DEPENDS= libcp2k.so:science/cp2kPackages
The version each package repository carries. “-” means the repository builds no package of it, “n/a” that there is no such repository.
| Repository | aarch64 | amd64 | armv6 | armv7 | i386 |
|---|---|---|---|---|---|
| FreeBSD:14:latest | 2026.2 | 2026.2 | - | - | 2026.2 |
| FreeBSD:14:quarterly | 2026.2 | 2026.2 | n/a | - | 2026.2 |
| FreeBSD:15:latest | 2026.2 | 2026.2 | n/a | - | 2025.2 |
| FreeBSD:15:quarterly | 2026.2 | 2026.2 | n/a | n/a | n/a |
| FreeBSD:16:latest | 2026.2 | 2026.2 | n/a | n/a | n/a |
| FreeBSD:16:quarterly | n/a | n/a | n/a | n/a | n/a |
Dependencies
As this port's Makefile names them.
Build 1
fypp: devel/py-fypp
Library 3
libdbcsr.so: math/dbcsrlibfftw3.so: math/fftw3libopenblas.so: math/openblas
Runtime 1
cp2k-data>0: science/cp2k-data
Test 1
bash: shells/bash
The full lists below include those, and their dependencies in turn.
Build dependencies 36
- archivers/liblz4
- archivers/zstd
- devel/binutils
- devel/cmake-core
- devel/gettext-runtime
- devel/hwloc2
- devel/json-c
- devel/jsoncpp
- devel/level-zero
- devel/libepoll-shim
- devel/libffi
- devel/libpciaccess
- devel/libunistring
- devel/libuv
- devel/py-fypp
- devel/readline
- dns/libidn2
- lang/gcc14
- lang/perl5.42
- lang/python312
- math/dbcsr
- math/fftw3
- math/gmp
- math/mpc
- math/mpdecimal
- math/mpfr
- math/openblas
- math/scalapack
- misc/hwdata
- net/libfabric
- net/mpich
- ports-mgmt/pkg
- print/indexinfo
- security/rhash
- textproc/expat2
- textproc/libxml2
Run dependencies 24
- archivers/liblz4
- archivers/zstd
- devel/binutils
- devel/hwloc2
- devel/json-c
- devel/level-zero
- devel/libepoll-shim
- devel/libpciaccess
- devel/readline
- lang/gcc14
- lang/perl5.42
- math/dbcsr
- math/fftw3
- math/gmp
- math/mpc
- math/mpfr
- math/openblas
- math/scalapack
- misc/hwdata
- net/libfabric
- net/mpich
- print/indexinfo
- science/cp2k-data
- textproc/libxml2
No port depends on this one.
Configuration
Options name: science_cp2k
| Option | Default | Description |
|---|---|---|
| LIBINT | off | Use libint to evaluate integrals |
| MPIX | on | Enable MPI |
- USES
- cmake fortran localbase:ldflags python:build,test shebangfix tar:bz2
- Service scripts
- none
Files
pkg-plist 1643
- bin/cp2k.popt
- bin/cp2k
- bin/dbm_miniapp
- bin/dbt_tas_unittest
- bin/dbt_unittest
- bin/dumpdcd
- bin/gemm_square_unittest
- bin/graph
- bin/grid_miniapp
- bin/grid_unittest
- bin/gx_ac_unittest
- bin/libcp2k_unittest
- bin/memory_utilities_unittest
- bin/nequip_unittest
- bin/orbital_transformation_matrices_unittest
- bin/parallel_rng_types_unittest
- bin/realspace_grid_cube_unittest
- bin/xyz2dcd
- include/cp2k/libcp2k.h
- include/cp2k/mod_files/accint_weights_forces.mod
- include/cp2k/mod_files/ace_nlist.mod
- include/cp2k/mod_files/ace_wrapper.mod
- include/cp2k/mod_files/admm_dm_methods.mod
- include/cp2k/mod_files/admm_dm_types.mod
- include/cp2k/mod_files/admm_methods.mod
- include/cp2k/mod_files/admm_types.mod
- include/cp2k/mod_files/admm_utils.mod
- include/cp2k/mod_files/ai_angmom.mod
- include/cp2k/mod_files/ai_contraction.mod
- include/cp2k/mod_files/ai_contraction_sphi.mod
- include/cp2k/mod_files/ai_coulomb.mod
- include/cp2k/mod_files/ai_coulomb_test.mod
- include/cp2k/mod_files/ai_derivatives.mod
- include/cp2k/mod_files/ai_elec_field.mod
- include/cp2k/mod_files/ai_eri_debug.mod
- include/cp2k/mod_files/ai_fermi_contact.mod
- include/cp2k/mod_files/ai_kinetic.mod
- include/cp2k/mod_files/ai_moments.mod
- include/cp2k/mod_files/ai_onecenter.mod
- include/cp2k/mod_files/ai_oneelectron.mod
- include/cp2k/mod_files/ai_operator_ra2m.mod
- include/cp2k/mod_files/ai_operators_r12.mod
- include/cp2k/mod_files/ai_os_rr.mod
- include/cp2k/mod_files/ai_overlap.mod
- include/cp2k/mod_files/ai_overlap3.mod
- include/cp2k/mod_files/ai_overlap3_debug.mod
- include/cp2k/mod_files/ai_overlap_aabb.mod
- include/cp2k/mod_files/ai_overlap_debug.mod
- include/cp2k/mod_files/ai_overlap_ppl.mod
- include/cp2k/mod_files/ai_spin_orbit.mod
- include/cp2k/mod_files/ai_verfc.mod
- include/cp2k/mod_files/al_system_dynamics.mod
- include/cp2k/mod_files/al_system_init.mod
- include/cp2k/mod_files/al_system_mapping.mod
- include/cp2k/mod_files/al_system_types.mod
- include/cp2k/mod_files/almo_scf.mod
- include/cp2k/mod_files/almo_scf_diis_types.mod
- include/cp2k/mod_files/almo_scf_env_methods.mod
- include/cp2k/mod_files/almo_scf_lbfgs_types.mod
- include/cp2k/mod_files/almo_scf_methods.mod
- include/cp2k/mod_files/almo_scf_optimizer.mod
- include/cp2k/mod_files/almo_scf_qs.mod
- include/cp2k/mod_files/almo_scf_types.mod
- include/cp2k/mod_files/ao_util.mod
- include/cp2k/mod_files/arnoldi_api.mod
- include/cp2k/mod_files/arnoldi_data_methods.mod
- include/cp2k/mod_files/arnoldi_geev.mod
- include/cp2k/mod_files/arnoldi_methods.mod
- include/cp2k/mod_files/arnoldi_types.mod
- include/cp2k/mod_files/arnoldi_vector.mod
- include/cp2k/mod_files/atom.mod
- include/cp2k/mod_files/atom_admm_methods.mod
- include/cp2k/mod_files/atom_basis.mod
- include/cp2k/mod_files/atom_electronic_structure.mod
- include/cp2k/mod_files/atom_energy.mod
- include/cp2k/mod_files/atom_fit.mod
- include/cp2k/mod_files/atom_grb.mod
- include/cp2k/mod_files/atom_kind_orbitals.mod
- include/cp2k/mod_files/atom_operators.mod
- include/cp2k/mod_files/atom_optimization.mod
- include/cp2k/mod_files/atom_output.mod
- include/cp2k/mod_files/atom_pseudo.mod
- include/cp2k/mod_files/atom_set_basis.mod
- include/cp2k/mod_files/atom_sgp.mod
- include/cp2k/mod_files/atom_types.mod
- include/cp2k/mod_files/atom_upf.mod
- include/cp2k/mod_files/atom_utils.mod
- include/cp2k/mod_files/atom_xc.mod
- include/cp2k/mod_files/atomic_charges.mod
- include/cp2k/mod_files/atomic_kind_list_types.mod
- include/cp2k/mod_files/atomic_kind_types.mod
- include/cp2k/mod_files/atoms_input.mod
- include/cp2k/mod_files/atprop_types.mod
- include/cp2k/mod_files/auto_basis.mod
- include/cp2k/mod_files/aux_basis_set.mod
- include/cp2k/mod_files/averages_types.mod
- include/cp2k/mod_files/barostat_types.mod
- include/cp2k/mod_files/barostat_utils.mod
- include/cp2k/mod_files/base_hooks.mod
- include/cp2k/mod_files/basis_set_container_types.mod
The first 100 are listed.
distinfo 1
| File | Size | SHA256 |
|---|---|---|
| cp2k-cp2k-v2026.2_GH0.tar.gz | 9.5757096e+07 | d27e9b4cf13c4fe2ed0b8c731dde07d17ff137d0ade46ba09058e8b93d6fe4ea |