cp2k-rs
Copyright (c) 2024-2026 Nils Holle
Licensed under the GNU General Public License v2 or later (GPL-2.0-or-later).
Source: https://gitlab.git.nrw/uni-ms/ag-salinga/cp2k-rs

This distribution contains the following third-party components, all
statically linked into the cp2k_rs_worker binary unless otherwise noted.
Compatibility note: cp2k-rs is licensed under the GPL-2.0-or-later.
libvdwxc (GPL-3.0-or-later), the LGPL-3.0(-or-later) components and
the Apache-2.0 components (mctc-lib, multicharge, GreenX) can only be
combined with a work licensed under the GPL-3.0. The combined work is
therefore distributed under the terms of the GPL-3.0, which the
"or later" clause of the cp2k-rs license permits.

LGPL note: libvori, PLUMED, Libint2, DFT-D4, tblite and s-dftd3 are
licensed under the LGPL-3.0-or-later, and ELPA under the LGPL-3.0.
Per LGPL §4/5, recipients of the cp2k_rs_worker binary have the right to
re-link against a modified version of these libraries. The corresponding
object files are available on request from the copyright holder, or the
libraries can be rebuilt from source using the build scripts in the
crates/cp2k-*-sys/ directory.

CP2K 2026.2 (support/v2026.2 branch)
  License: GPL-2.0-or-later
  Source:  https://github.com/cp2k/cp2k

DBCSR 2.10.0
  License: GPL-2.0-or-later
  Source:  https://github.com/cp2k/dbcsr

FFTW3 3.3.11
  License: GPL-2.0-or-later
  Source:  https://www.fftw.org

OpenBLAS 0.3.32 (provides BLAS and LAPACK)
  License: Modified BSD (3-clause)
  Source:  https://github.com/OpenMathLib/OpenBLAS
  See: cp2k_rs/licenses/LICENSE-LAPACK.txt

Reference-ScaLAPACK 2.2.0
  License: Modified BSD (3-clause)
  Source:  https://github.com/Reference-ScaLAPACK/scalapack
  See: cp2k_rs/licenses/LICENSE-LAPACK.txt

Libxc 7.1.2
  License: MPL-2.0
  Source:  https://gitlab.com/libxc/libxc

LIBXSMM (commit e0c4a23)
  License: BSD-3-Clause
  Source:  https://github.com/libxsmm/libxsmm

DFT-D4 4.2.0
  License: LGPL-3.0-or-later
  Source:  https://github.com/dftd4/dftd4

Libint2 2.13.1 (cp2k-lmax-5)
  License: LGPL-3.0-or-later
  Source:  https://github.com/evaleev/libint

libvori 220621
  License: LGPL-3.0-or-later
  Source:  https://github.com/CP2K/libvori

ELPA 2026.02.002
  License: LGPL-3.0
  Source:  https://gitlab.com/elpa/elpa

COSMA 2.8.4
  License: BSD-3-Clause
  Source:  https://github.com/eth-cscs/COSMA

COSTA 2.3.2
  License: BSD-3-Clause
  Source:  https://github.com/eth-cscs/COSTA

libsmeagol 1.2
  License: GPL-2.0-or-later
  Source:  https://github.com/ElectronicStructureLibrary/smeagol

SIRIUS 7.11.1 (plane-wave DFT)
  License: BSD-2-Clause
  Source:  https://github.com/electronic-structure/SIRIUS

GauXC (commit 69ee0540, GauXC-1.1-skala-cp2k-fixes)
  License: BSD-3-Clause (with the UC/LBNL "Enhancements" grant)
  Source:  https://github.com/SALING-UA/GauXC

libtorch 2.7.1 (PyTorch C++ API, dynamic, skala worker variant only)
  License: BSD-3-Clause
  Source:  https://download.pytorch.org/whl/cpu/torch-2.7.1%2Bcpu-cp39-cp39-linux_x86_64.whl

Eigen 3.4.0 (header-only, required by Libint2)
  License: MPL-2.0
  Source:  https://eigen.tuxfamily.org

GSL 2.8
  License: GPL-2.0-or-later
  Source:  https://www.gnu.org/software/gsl

spglib 2.5.0
  License: MIT
  Source:  https://github.com/spglib/spglib

pugixml 1.15
  License: MIT
  Source:  https://github.com/zeux/pugixml

SpFFT (commit 17ddf73, post-v1.1.1)
  License: BSD-3-Clause
  Source:  https://github.com/eth-cscs/SpFFT

SpLA 1.6.1
  License: BSD-3-Clause
  Source:  https://github.com/eth-cscs/spla

HDF5 1.14.6
  License: BSD-3-Clause
  Source:  https://www.hdfgroup.org/hdf5

{fmt} 12.1.0
  License: MIT
  Source:  https://github.com/fmtlib/fmt

TREXIO 2.6.1
  License: BSD-3-Clause
  Source:  https://github.com/TREX-org/trexio

tblite 0.6.0 (xTB semiempirical)
  License: LGPL-3.0-or-later
  Source:  https://github.com/tblite/tblite

mctc-lib 0.5.1 (subproject of the dftd4/tblite source trees)
  License: Apache-2.0
  Source:  https://github.com/grimme-lab/mctc-lib

multicharge 0.5.0 (subproject of the dftd4/tblite source trees)
  License: Apache-2.0
  Source:  https://github.com/grimme-lab/multicharge

s-dftd3 1.4.0 (simplified DFT-D3/D4, subproject of the dftd4/tblite source trees)
  License: LGPL-3.0-or-later
  Source:  https://github.com/dftd3/simple-dftd3

GreenX 2.2 (minimax RPA + GW grids)
  License: Apache-2.0
  Source:  https://github.com/nec-ci/greenX

GMP 6.3.0
  License: LGPL-3.0-or-later / GPL-2.0-or-later (dual; used under the
           GPL-2.0-or-later terms)
  Source:  https://gmplib.org

libvdwxc 0.5.0 (nonlocal vdW-DF)
  License: GPL-3.0-or-later
  Source:  https://gitlab.com/libvdwxc/libvdwxc

PLUMED 2.10.1 (enhanced-sampling MD)
  License: LGPL-3.0-or-later
  Source:  https://github.com/plumed/plumed2

zlib 1.3.1
  License: Zlib
  Source:  https://github.com/madler/zlib

GCC Runtime Libraries (libgfortran, libgcc_s, libgomp, libquadmath)
  License: GPL-3.0-or-later with GCC Runtime Library Exception v3.1
  The GCC Runtime Library Exception permits distribution of these libraries
  with non-GPL programs. See: cp2k_rs/licenses/LICENSE-GCC-runtime.txt
