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Install GauXC Skala with spack (#5269)

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Matthias Krack 2026-06-03 17:24:08 +02:00 • committed by GitHub
parent 78a7633e0d
commit 7fabd04827
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7 changed files with 280 additions and 9 deletions
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54
make_cp2k.sh
View file

@ -234,7 +234,7 @@ while [[ $# -gt 0 ]]; do
for package in libfci libint2 libxc libxsmm spglib vori tblite; do
CMAKE_FEATURE_FLAGS+=" -DCP2K_USE_${package^^}=ON"
done
for package in ace deepmd greenx hdf5 libtorch pexsi trexio; do
for package in ace deepmd gauxc greenx hdf5 libtorch pexsi trexio; do
CMAKE_FEATURE_FLAGS+=" -DCP2K_USE_${package^^}=OFF"
done
;;
@ -268,7 +268,7 @@ while [[ $# -gt 0 ]]; do
# Enable or disable all features
CMAKE_FEATURE_FLAG_ALL="-DCP2K_USE_EVERYTHING=${ON_OFF}"
for package in adios2 cosma deepmdkit dla-future dla-future-fortran elpa \
greenx hdf5 libfci libfabric libint libvdwxc libsmeagol libvori libxc \
gauxc greenx hdf5 libfci libfabric libint libvdwxc libsmeagol libvori libxc \
libxsmm mimic-mcl openpmd-api pace pexsi plumed py-torch sirius spfft \
spglib spla tblite trexio; do
SED_PATTERN_LIST+=" -e '/\s*-\s+\"${package}@/ ${SUBST}"
@ -278,7 +278,7 @@ while [[ $# -gt 0 ]]; do
SED_PATTERN_LIST+=" -e '/\s*-\s+\"smm=libxsmm\"/ s/libxsmm/blas/'"
fi
;;
ace | cosma | deepmd | dftd4 | dlaf | elpa | fftw3 | greenx | hdf5 | libfci | libint2 | \
ace | cosma | deepmd | dftd4 | dlaf | elpa | fftw3 | gauxc | greenx | hdf5 | libfci | libint2 | \
libsmeagol | libtorch | libxc | libxsmm | mimic | openpmd | pexsi | plumed | spglib | \
tblite | trexio | vori)
CMAKE_FEATURE_FLAGS+=" -DCP2K_USE_${2^^}=${ON_OFF}"
@ -312,15 +312,25 @@ while [[ $# -gt 0 ]]; do
fftw3)
SED_PATTERN_LIST+=" -e '/\s*-\s+\"fftw@/ ${SUBST}"
;;
gauxc)
SED_PATTERN_LIST+=" -e '/\s*-\s+\"${2,,}@/ ${SUBST}"
if [[ "${ON_OFF}" == "ON" ]]; then
# GauXC requires libtorch
CMAKE_FEATURE_FLAGS+=" -DCP2K_USE_LIBTORCH=${ON_OFF}"
SED_PATTERN_LIST+=" -e '/\s*-\s+\"py-torch@/ ${SUBST}"
fi
;;
libint2)
SED_PATTERN_LIST+=" -e '/\s*-\s+\"libint@/ ${SUBST}"
;;
libtorch)
SED_PATTERN_LIST+=" -e '/\s*-\s+\"py-torch@/ ${SUBST}"
if [[ "${ON_OFF}" == "OFF" ]]; then
# DeePMD-kit requires libtorch
# DeePMD-kit and GauXC require libtorch
CMAKE_FEATURE_FLAGS+=" -DCP2K_USE_DEEPMD=${ON_OFF}"
SED_PATTERN_LIST+=" -e '/\s*-\s+\"deepmdkit@/ ${SUBST}"
CMAKE_FEATURE_FLAGS+=" -DCP2K_USE_GAUXC=${ON_OFF}"
SED_PATTERN_LIST+=" -e '/\s*-\s+\"gauxc@/ ${SUBST}"
fi
;;
libxsmm)
@ -583,7 +593,7 @@ NUM_PROCS=$(awk '{print $1+0}' <<< "${NUM_PROCS}")
[[ -f /.dockerenv || -f /run/.containerenv ]] && IN_CONTAINER="yes" || IN_CONTAINER="no"
# Assemble CMake feature flag list
CMAKE_FEATURE_FLAGS="${CMAKE_FEATURE_FLAG_ALL} ${CMAKE_FEATURE_FLAG_MPI} ${CMAKE_FEATURE_FLAGS} -DCP2K_USE_GAUXC=OFF"
CMAKE_FEATURE_FLAGS="${CMAKE_FEATURE_FLAG_ALL} ${CMAKE_FEATURE_FLAG_MPI} ${CMAKE_FEATURE_FLAGS}"
# Clean CMake feature flag list from repeated entries and keep only the last definition
declare -A last=()
@ -667,9 +677,9 @@ if [[ "${HELP}" == "yes" ]]; then
echo " (see also --build_deps flag)"
echo " - The folder ${CP2K_ROOT}/install is updated after each successful run"
echo ""
echo "Packages: all | ace | cosma | deepmd | dftd4 | dlaf | elpa | fftw3 | greenx | hdf5 | libfci | libint2 |"
echo " libsmeagol | libtorch | libvdwxc | libxsmm | mimic | openpmd | pexsi | plumed | sirius |"
echo " spfft | spglib | spla | tblite | trexio | vori "
echo "Packages: all | ace | cosma | deepmd | dftd4 | dlaf | elpa | fftw3 | gauxc | greenx | hdf5 | libfci |"
echo " libint | libsmeagol | libtorch | libvdwxc | libxsmm | mimic | openpmd | pexsi | plumed |"
echo " sirius | spfft | spglib | spla | tblite | trexio | vori "
echo ""
echo "Features: cray_pm_accel_energy | cusolver_mp | dbm_gpu | elpa_gpu | grid_gpu | pw_gpu |"
echo " spla_gemm_offloading | unified_memory"
@ -1363,6 +1373,32 @@ if ((EXIT_CODE != 0)); then
${EXIT_CMD} "${EXIT_CODE}"
fi
# Install Skala resource files if needed
export GAUXC_SKALA_MODEL="(not available)"
GAUXC_PATH="share/gauxc/onedft_models"
GAUXC_PREFIX="$(spack location -i gauxc)"
GAUXC_MODEL_SOURCE_PATH="${GAUXC_PREFIX%/}/${GAUXC_PATH}"
if [[ -d "${GAUXC_MODEL_SOURCE_PATH}" ]]; then
GAUXC_MODEL_TARGET_PATH="${INSTALL_PREFIX%/}/${GAUXC_PATH}"
mkdir -p "${GAUXC_MODEL_TARGET_PATH}"
if compgen -G "${GAUXC_MODEL_SOURCE_PATH}/*.fun" > /dev/null; then
cp "${GAUXC_MODEL_SOURCE_PATH}"/*.fun "${GAUXC_MODEL_TARGET_PATH}/"
else
echo -e "\nERROR: No GauXC model files found in source folder ${GAUXC_MODEL_SOURCE_PATH}"
${EXIT_CMD} 1
fi
shopt -s nullglob
MATCHES=("${GAUXC_MODEL_TARGET_PATH}"/skala*)
shopt -u nullglob
if ((${#MATCHES[@]} > 0)); then
export GAUXC_SKALA_MODEL="${MATCHES[${#MATCHES[@]} - 1]}"
else
echo -e "\nERROR: Failed to resolve GAUXC_SKALA_MODEL in target path ${GAUXC_MODEL_TARGET_PATH}"
${EXIT_CMD} 1
fi
fi
echo -e "\nGAUXC_SKALA_MODEL = ${GAUXC_SKALA_MODEL}"
# Collect and compress all log files when building within a container
if [[ "${IN_CONTAINER}" == "yes" ]]; then
if ! cat "${CMAKE_BUILD_PATH}"/cmake.log \
@ -1474,6 +1510,7 @@ export LD_LIBRARY_PATH=${LD_LIBRARY_PATH}
export OMP_NUM_THREADS=\${OMP_NUM_THREADS:-2}
export OMP_STACKSIZE=256M
${OMPI_VARS}
export GAUXC_SKALA_MODEL=${GAUXC_SKALA_MODEL}
exec "\$@"
***
chmod 750 "${LAUNCH_SCRIPT}"
@ -1486,6 +1523,7 @@ if [[ "${VERSION}" =~ ^(s|p)dbg$ ]]; then
echo "LSAN_OPTIONS = \${LSAN_OPTIONS}"
fi
ldd -- ${INSTALL_PREFIX}/bin/cp2k.${VERSION} 2>&1 | grep -E 'not ' | sort | uniq
export GAUXC_SKALA_MODEL=${GAUXC_SKALA_MODEL}
${CP2K_ROOT}/tests/do_regtest.py ${TESTOPTS} \$* ${INSTALL_PREFIX}/bin ${VERSION}
***
chmod 750 "${INSTALL_PREFIX}"/bin/run_tests

10
tools/spack/cp2k_deps_p.yaml
View file

@ -26,6 +26,7 @@ spack:
buildable: true
prefer:
- "~cuda"
- "+fortran"
- "+mpi"
- "+mpi_f08"
- "+openmp"
@ -69,7 +70,6 @@ spack:
openblas:
require:
- "+fortran"
- "threads=openmp"
- "build_system=makefile"
@ -109,6 +109,13 @@ spack:
require:
- "+openmp"
gauxc:
require:
- "+c"
- "+fortran"
- "+openmp"
- "+skala"
hdf5:
require:
- "+fortran"
@ -190,6 +197,7 @@ spack:
- "dla-future-fortran@0.5.0"
- "elpa@2026.02.001"
- "fftw@3.3.11"
- "gauxc@dev20260522"
- "greenx@2.2"
- "hdf5@2.1.0"
- "libfabric@2.5.1"

9
tools/spack/cp2k_deps_s.yaml
View file

@ -26,6 +26,7 @@ spack:
buildable: true
prefer:
- "~cuda"
- "+fortran"
- "~mpi"
- "~mpi_f08"
- "+openmp"
@ -73,6 +74,13 @@ spack:
require:
- "+openmp"
gauxc:
require:
- "+c"
- "+fortran"
- "+openmp"
- "+skala"
hdf5:
require:
- "+fortran"
@ -115,6 +123,7 @@ spack:
- "deepmdkit@3.1.3"
# - "dftd4@4.0.2"
- "fftw@3.3.11"
- "gauxc@dev20260522"
- "greenx@2.2"
- "hdf5@2.1.0"
- "libfci@0.1.0"

43
tools/spack/spack_repo/cp2k_dev/packages/exchcxx/package.py Normal file
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@ -0,0 +1,43 @@
# Copyright Spack Project Developers. See COPYRIGHT file for details.
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
from spack_repo.builtin.build_systems.cmake import CMakePackage, generator
from spack_repo.builtin.build_systems.cuda import CudaPackage
from spack.package import *
class Exchcxx(CMakePackage, CudaPackage):
"""Exchange correlation (XC) library for density functional theory (DFT)
calculations in modern C++."""
homepage = "https://github.com/wavefunction91/ExchCXX"
git = "https://github.com/wavefunction91/ExchCXX.git"
url = "https://github.com/wavefunction91/ExchCXX/archive/refs/tags/v1.0.0.tar.gz"
maintainers("awvwgk", "mkrack")
license("BSD-3-Clause")
version("master", branch="master")
version("1.0.0", sha256="0ea38aab563ea5d11a03d80dc1bf909821091d903eb852c5cb350484753a847a")
depends_on("c", type="build")
depends_on("cxx", type="build")
depends_on("cmake@3.20:", type="build")
depends_on("ninja@1.10:", type="build")
depends_on("libxc@7.0.0:")
depends_on("cuda", when="+cuda")
generator("ninja")
variant("cuda", default=False, description="Build with CUDA support")
variant("pic", default=True, description="Build position independent code")
def cmake_args(self):
args = [self.define_from_variant("CMAKE_POSITION_INDEPENDENT_CODE", "pic")]
if "+cuda" in self.spec:
args.append(self.define("EXCHCXX_ENABLE_CUDA", True))
return args

40
tools/spack/spack_repo/cp2k_dev/packages/gau2grid/package.py Normal file
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@ -0,0 +1,40 @@
# Copyright Spack Project Developers. See COPYRIGHT file for details.
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
from spack_repo.builtin.build_systems.cmake import CMakePackage, generator
from spack.package import *
class Gau2grid(CMakePackage):
"""Gau2Grid is a library for efficient evaluation of Gaussian
basis functions on grids."""
homepage = "https://gau2grid.readthedocs.io"
git = "https://github.com/psi4/gau2grid.git"
url = "https://github.com/psi4/gau2grid/archive/refs/tags/v2.0.8.tar.gz"
maintainers("awvwgk", "mkrack")
license("BSD-3-Clause")
version("master", branch="master")
version("2.0.9", sha256="7879bdddf3a52cd2a051086215977822bbe8d1af927fcf5b4fb0256a38b8a76c")
version("2.0.8", sha256="c5f445344a465c1d9afc6516544dc4a2fba588af7ba0f1ac1a6b538260f0cd96")
depends_on("cmake@3.12:", type="build")
depends_on("ninja@1.10:", type="build")
depends_on("python@2.12:", type="build")
depends_on("py-numpy", type="build")
generator("ninja")
def cmake_args(self):
args = [
self.define("MAX_AM", 8),
self.define("ENABLE_XHOST", False),
self.define("INSTALL_PYMOD", False),
]
return args

98
tools/spack/spack_repo/cp2k_dev/packages/gauxc/package.py Normal file
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@ -0,0 +1,98 @@
# Copyright Spack Project Developers. See COPYRIGHT file for details.
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
from spack_repo.builtin.build_systems.cmake import CMakePackage, generator
from spack_repo.builtin.build_systems.cuda import CudaPackage
from spack.package import *
class Gauxc(CMakePackage, CudaPackage):
"""GauXC is a modern, modular C++ library for the evaluation of quantities related to
the exchange-correlation (XC) energy (e.g. potential, etc) in the Gaussian basis set
discretization of Kohn-Sham density function theory (KS-DFT) on heterogenous architectures."""
homepage = "https://github.com/wavefunction91/GauXC"
git = "https://github.com/wavefunction91/GauXC.git"
url = "https://github.com/wavefunction91/GauXC/archive/refs/tags/v1.1.tar.gz"
maintainers("awvwgk", "mkrack")
license("BSD-3-Clause")
version("master", branch="master")
version("dev20260522", branch="skala", commit="69ee054054c642bce0d9b5e8c9c0c13afa97b774")
version(
"1.2.dev2",
sha256="6659d00522b443f2557a960a9ba0217449d2ee25df809634d6becca23eb0f1ff",
url="https://github.com/microsoft/skala/releases/download/v1.1.1/gauxc-skala-r2.tar.gz",
)
version("1.1", sha256="17de077fb23e44d03b0ed14dcd8117c01e5b3431fbefa2352d751639ada7f91c")
# Skala resource file
skala_version = "1.1"
skala_file = f"skala-{skala_version}.fun"
resource(
name="skala_fun",
url=f"https://huggingface.co/microsoft/skala-{skala_version}/resolve/main/{skala_file}",
sha256="0c8432ac3f03c8f1276372df9aca5b7ee7f8939d47a8789eb158976e89aa0606",
expand=False,
placement=skala_file,
when="+skala",
)
depends_on("c", type="build")
depends_on("cxx", type="build")
depends_on("fortran", when="+fortran", type="build")
depends_on("cmake@3.20:", type="build")
depends_on("ninja@1.10:", type="build")
depends_on("exchcxx ~cuda", when="~cuda")
depends_on("exchcxx +cuda", when="+cuda")
depends_on("integratorxx")
depends_on("hdf5", when="+hdf5")
depends_on("mpi", when="+mpi")
depends_on("cuda", when="+cuda")
depends_on("highfive@:2.10.1", when="+hdf5")
depends_on("gau2grid")
depends_on("blas")
depends_on("nlohmann-json", when="+skala")
depends_on("py-torch@2:", when="+skala")
depends_on("py-torch@2: +cuda", when="+skala+cuda")
generator("ninja")
variant("openmp", default=True, description="Build with OpenMP support")
variant("mpi", default=False, description="Build with MPI support")
variant("cuda", default=False, description="Build with CUDA support")
variant("hdf5", default=False, description="Build with HDF5 support")
variant("c", default=False, description="Build with C support")
variant("fortran", default=False, description="Build with Fortran support")
variant("skala", default=False, description="Build with Skala support")
variant("host", default=True, description="Build with host integrators")
variant("tests", default=False, description="Build with testing framework (Catch2)")
variant("pic", default=True, description="Build position independent code")
def cmake_args(self):
args = [
self.define("GAUXC_ENABLE_OPENMP", self.spec.satisfies("+openmp")),
self.define("GAUXC_ENABLE_MPI", self.spec.satisfies("+mpi")),
self.define("GAUXC_ENABLE_CUDA", self.spec.satisfies("+cuda")),
self.define("GAUXC_ENABLE_HDF5", self.spec.satisfies("+hdf5")),
self.define("GAUXC_ENABLE_C", self.spec.satisfies("+c")),
self.define("GAUXC_ENABLE_FORTRAN", self.spec.satisfies("+fortran")),
self.define("GAUXC_ENABLE_ONEDFT", self.spec.satisfies("+skala")),
self.define("GAUXC_ENABLE_HOST", self.spec.satisfies("+host")),
self.define("GAUXC_ENABLE_TESTS", self.spec.satisfies("+tests")),
self.define_from_variant("CMAKE_POSITION_INDEPENDENT_CODE", "pic"),
]
return args
def install(self, spec, prefix):
super().install(spec, prefix)
if self.spec.satisfies("+skala"):
target_dir = self.prefix.share.gauxc.join("onedft_models")
mkdirp(target_dir)
print(target_dir)
install(join_path(self.skala_file, self.skala_file), target_dir)

35
tools/spack/spack_repo/cp2k_dev/packages/integratorxx/package.py Normal file
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@ -0,0 +1,35 @@
# Copyright Spack Project Developers. See COPYRIGHT file for details.
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
from spack_repo.builtin.build_systems.cmake import CMakePackage, generator
from spack.package import *
class Integratorxx(CMakePackage):
"""Reuseable density functional theory (DFT) grid library."""
homepage = "https://github.com/wavefunction91/IntegratorXX"
git = "https://github.com/wavefunction91/IntegratorXX.git"
url = "https://github.com/wavefunction91/IntegratorXX/archive/refs/tags/v1.0.0.tar.gz"
maintainers("awvwgk", "mkrack")
license("BSD-3-Clause")
version("master", branch="master")
version("1.0.0", sha256="d2826439d14b3f716ffd57a07d1d407de029a80c0e0446998b8f1339d5085b9c")
depends_on("cxx", type="build")
depends_on("cmake@3.20:", type="build")
depends_on("ninja@1.10:", type="build")
generator("ninja")
variant("pic", default=True, description="Build position independent code")
def cmake_args(self):
args = [self.define_from_variant("CMAKE_POSITION_INDEPENDENT_CODE", "pic")]
return args