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[PACKAGE] Add libxs #5116

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2b9d61b
[PACKAGE] Added libxs
Jun 7, 2026
8e5f9e9
[@spackbot] updating style on behalf of mtaillefumier
mtaillefumier Jun 7, 2026
d5d1743
REmove upused variable
Jun 7, 2026
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134 changes: 107 additions & 27 deletions repos/spack_repo/builtin/packages/cp2k/package.py
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Original file line number Diff line number Diff line change
Expand Up @@ -51,16 +51,46 @@ class Cp2k(MakefilePackage, CMakePackage, CudaPackage, ROCmPackage):

license("GPL-2.0-or-later")

version("2026.1", sha256="4364c74bcffaa474bc234e11686b09550e4d06932acf2147a341e4f7679dd88e")
version("2025.2", sha256="c8392a4e123304644ec8d241443796277c6ed7ae977452317e779f3c387c2e19")
version("2025.1", sha256="65c8ad5488897b0f995919b9fa77f2aba4b61677ba1e3c19bb093d5c08a8ce1d")
version("2024.3", sha256="a6eeee773b6b1fb417def576e4049a89a08a0ed5feffcd7f0b33c7d7b48f19ba")
version("2024.2", sha256="cc3e56c971dee9e89b705a1103765aba57bf41ad39a11c89d3de04c8b8cdf473")
version("2024.1", sha256="a7abf149a278dfd5283dc592a2c4ae803b37d040df25d62a5e35af5c4557668f")
version("2023.2", sha256="adbcc903c1a78cba98f49fe6905a62b49f12e3dfd7cedea00616d1a5f50550db")
version("2023.1", sha256="dff343b4a80c3a79363b805429bdb3320d3e1db48e0ff7d20a3dfd1c946a51ce")
version("2022.2", sha256="1a473dea512fe264bb45419f83de432d441f90404f829d89cbc3a03f723b8354")
version("2022.1", sha256="2c34f1a7972973c62d471cd35856f444f11ab22f2ff930f6ead20f3454fd228b")
version(
"2026.1",
sha256="4364c74bcffaa474bc234e11686b09550e4d06932acf2147a341e4f7679dd88e",
)
version(
"2025.2",
sha256="c8392a4e123304644ec8d241443796277c6ed7ae977452317e779f3c387c2e19",
)
version(
"2025.1",
sha256="65c8ad5488897b0f995919b9fa77f2aba4b61677ba1e3c19bb093d5c08a8ce1d",
)
version(
"2024.3",
sha256="a6eeee773b6b1fb417def576e4049a89a08a0ed5feffcd7f0b33c7d7b48f19ba",
)
version(
"2024.2",
sha256="cc3e56c971dee9e89b705a1103765aba57bf41ad39a11c89d3de04c8b8cdf473",
)
version(
"2024.1",
sha256="a7abf149a278dfd5283dc592a2c4ae803b37d040df25d62a5e35af5c4557668f",
)
version(
"2023.2",
sha256="adbcc903c1a78cba98f49fe6905a62b49f12e3dfd7cedea00616d1a5f50550db",
)
version(
"2023.1",
sha256="dff343b4a80c3a79363b805429bdb3320d3e1db48e0ff7d20a3dfd1c946a51ce",
)
version(
"2022.2",
sha256="1a473dea512fe264bb45419f83de432d441f90404f829d89cbc3a03f723b8354",
)
version(
"2022.1",
sha256="2c34f1a7972973c62d471cd35856f444f11ab22f2ff930f6ead20f3454fd228b",
)
version("9.1", sha256="fedb4c684a98ad857cd49b69a3ae51a73f85a9c36e9cb63e3b02320c74454ce6")
version("8.2", sha256="2e24768720efed1a5a4a58e83e2aca502cd8b95544c21695eb0de71ed652f20a")
version("8.1", sha256="7f37aead120730234a60b2989d0547ae5e5498d93b1e9b5eb548c041ee8e7772")
Expand All @@ -80,7 +110,9 @@ class Cp2k(MakefilePackage, CMakePackage, CudaPackage, ROCmPackage):
variant("opencl", default=False, description="Enable OpenCL backend")
variant("plumed", default=False, description="Enable PLUMED support")
variant(
"libint", default=True, description="Use libint, required for HFX (and possibly others)"
"libint",
default=True,
description="Use libint, required for HFX (and possibly others)",
)
variant("libxc", default=True, description="Support additional functionals via libxc")
variant(
Expand Down Expand Up @@ -132,21 +164,35 @@ class Cp2k(MakefilePackage, CMakePackage, CudaPackage, ROCmPackage):
variant("quip", default=False, when="@:2025.2", description="Enable quip support")
variant("dftd4", when="@2024.2:", default=False, description="Enable DFT-D4 support")
variant("mpi_f08", default=False, description="Use MPI F08 module", when="+mpi")
variant("smeagol", default=False, description="Enable libsmeagol support", when="@2025.2:")
variant(
"smeagol",
default=False,
description="Enable libsmeagol support",
when="@2025.2:",
)
variant("dbm_gpu", default=True, description="Enable DBM GPU backend", when="@2025.2:")
variant("grid_gpu", default=True, description="Enable grid GPU backend", when="@2025.2:")
variant(
"grid_gpu", default=False, description="Enable grid GPU backend", when="@2025.2: +opencl"
"grid_gpu",
default=False,
description="Enable grid GPU backend",
when="@2025.2: +opencl",
)
variant(
"pw_gpu", default=True, description="Enable FFT calculations on GPU", when="@2025.2: +cuda"
"pw_gpu",
default=True,
description="Enable FFT calculations on GPU",
when="@2025.2: +cuda",
)
variant(
"pw_gpu",
default=False,
description="Enable FFT calculations on GPU",
when="@2025.2: +rocm",
)

variant("libxs", default=False, description="Enable libxs support", when="@master")

variant(
"pw_gpu",
default=False,
Expand Down Expand Up @@ -191,11 +237,26 @@ class Cp2k(MakefilePackage, CMakePackage, CudaPackage, ROCmPackage):
when="@2025.2: build_system=cmake",
)

variant("vdwxc", default=False, description="Enable VDW support in SIRIUS.", when="+sirius")
variant(
"vdwxc",
default=False,
description="Enable VDW support in SIRIUS.",
when="+sirius",
)
variant("deepmd", default=False, description="Enable DeepMD-kit support")
variant("tblite", default=False, description="Enable tblite support", when="@2025.2:")
variant("nlcg", default=False, description="Enable nlcg support in sirius", when="+sirius")
variant("vcsqnm", default=False, description="Enable VCSQNM support in sirius", when="+sirius")
variant(
"nlcg",
default=False,
description="Enable nlcg support in sirius",
when="+sirius",
)
variant(
"vcsqnm",
default=False,
description="Enable VCSQNM support in sirius",
when="+sirius",
)

conflicts("+deepmd", msg="DeepMD-kit is not yet available in Spack")

Expand All @@ -210,7 +271,9 @@ class Cp2k(MakefilePackage, CMakePackage, CudaPackage, ROCmPackage):
),
)
variant(
"cuda_fft", default=False, description="Use CUDA also for FFTs in the PW part of CP2K"
"cuda_fft",
default=False,
description="Use CUDA also for FFTs in the PW part of CP2K",
)
variant(
"cuda_blas",
Expand Down Expand Up @@ -244,6 +307,7 @@ class Cp2k(MakefilePackage, CMakePackage, CudaPackage, ROCmPackage):

depends_on("blas")
depends_on("lapack")
depends_on("libxs", when="+libxs")
depends_on("fftw-api@3")
depends_on("greenx", when="+greenx")
depends_on("hdf5+hl+fortran", when="+hdf5")
Expand All @@ -257,7 +321,10 @@ class Cp2k(MakefilePackage, CMakePackage, CudaPackage, ROCmPackage):
depends_on("cray-fftw+openmp", when="^[virtuals=fftw-api] cray-fftw")
depends_on("armpl-gcc threads=openmp", when="^[virtuals=blas] armpl-gcc")
depends_on("openblas threads=openmp", when="^[virtuals=blas] openblas")
depends_on("intel-oneapi-mkl threads=openmp", when="^[virtuals=fftw-api] intel-oneapi-mkl")
depends_on(
"intel-oneapi-mkl threads=openmp",
when="^[virtuals=fftw-api] intel-oneapi-mkl",
)
depends_on(
"intel-oneapi-mkl+gfortran threads=openmp",
when="^[virtuals=blas] intel-oneapi-mkl %gcc",
Expand Down Expand Up @@ -287,10 +354,14 @@ class Cp2k(MakefilePackage, CMakePackage, CudaPackage, ROCmPackage):
with when("+libint"):
depends_on("pkgconfig", type="build", when="@7.0:")
for lmax in HFX_LMAX_RANGE:
depends_on(f"libint@2.6.0:+fortran tune=cp2k-lmax-{lmax}", when=f"@7.0: lmax={lmax}")
depends_on(
f"libint@2.6.0:+fortran tune=cp2k-lmax-{lmax}",
when=f"@7.0: lmax={lmax}",
)
# AOCC only works with libint@2.6.0
depends_on(
f"libint@=2.6.0+fortran tune=cp2k-lmax-{lmax}", when=f"@7.0: lmax={lmax} %aocc"
f"libint@=2.6.0+fortran tune=cp2k-lmax-{lmax}",
when=f"@7.0: lmax={lmax} %aocc",
)

with when("+libxc"):
Expand Down Expand Up @@ -547,13 +618,17 @@ def patch(self):
file_path = os.path.join(directory, i)
filter_file("USE ISO_C_BINDING", "USE,INTRINSIC :: ISO_C_BINDING", file_path)
filter_file(
"USE ISO_FORTRAN_ENV", "USE,INTRINSIC :: ISO_FORTRAN_ENV", file_path
"USE ISO_FORTRAN_ENV",
"USE,INTRINSIC :: ISO_FORTRAN_ENV",
file_path,
)
filter_file("USE omp_lib", "USE,INTRINSIC :: omp_lib", file_path)
filter_file("USE OMP_LIB", "USE,INTRINSIC :: OMP_LIB", file_path)
filter_file("USE iso_c_binding", "USE,INTRINSIC :: iso_c_binding", file_path)
filter_file(
"USE iso_fortran_env", "USE,INTRINSIC :: iso_fortran_env", file_path
"USE iso_fortran_env",
"USE,INTRINSIC :: iso_fortran_env",
file_path,
)

def url_for_version(self, version):
Expand Down Expand Up @@ -717,7 +792,8 @@ def edit(self, pkg, spec, prefix):
if spec.satisfies("%aocc"):
libs.append(
join_path(
elpa.prefix.lib, ("libelpa{elpa_suffix}.a".format(elpa_suffix=elpa_suffix))
elpa.prefix.lib,
("libelpa{elpa_suffix}.a".format(elpa_suffix=elpa_suffix)),
)
)
else:
Expand Down Expand Up @@ -823,7 +899,8 @@ def edit(self, pkg, spec, prefix):
mpi_impl = "openmpi" if spec["mpi"].name in ["openmpi", "hpcx-mpi"] else "intelmpi"
scalapack = [
join_path(
spec["intel-oneapi-mkl"].libs.directories[0], "libmkl_scalapack_lp64.so"
spec["intel-oneapi-mkl"].libs.directories[0],
"libmkl_scalapack_lp64.so",
),
join_path(
spec["intel-oneapi-mkl"].libs.directories[0],
Expand Down Expand Up @@ -1173,6 +1250,7 @@ def cmake_args(self):
self.define_from_variant("CP2K_USE_GREENX", "greenx"),
self.define_from_variant("CP2K_USE_LIBVDWXC", "vdwxc"),
self.define_from_variant("CP2K_USE_TBLITE", "tblite"),
self.define_from_variant("CP2K_USE_LIBXS", "libxs"),
]

if spec.satisfies("+sirius"):
Expand Down Expand Up @@ -1217,7 +1295,8 @@ def cmake_args(self):
self.define("CP2K_BLAS_VENDOR", "CUSTOM"),
self.define("CP2K_SCALAPACK_VENDOR", "GENERIC"),
self.define(
"CP2K_SCALAPACK_LINK_LIBRARIES", spec["scalapack"].libs.joined(";")
"CP2K_SCALAPACK_LINK_LIBRARIES",
spec["scalapack"].libs.joined(";"),
),
]
else:
Expand All @@ -1234,7 +1313,8 @@ def cmake_args(self):
self.define("CP2K_BLAS_VENDOR", "CUSTOM"),
self.define("CP2K_SCALAPACK_VENDOR", "GENERIC"),
self.define(
"CP2K_SCALAPACK_LINK_LIBRARIES", spec["scalapack"].libs.joined(";")
"CP2K_SCALAPACK_LINK_LIBRARIES",
spec["scalapack"].libs.joined(";"),
),
]
)
Expand Down
47 changes: 47 additions & 0 deletions repos/spack_repo/builtin/packages/libxs/package.py
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Original file line number Diff line number Diff line change
@@ -0,0 +1,47 @@
# 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

from spack.package import *


class Libxs(CMakePackage):
"""LIBXS is a portable C library providing building blocks for memory
operations, numerics, synchronization, and more -- with a focus on
performance and minimal dependencies. Targets x86-64, AArch64, and RISC-V;
requires only a C89 compiler. Originally developed as part of LIBXSMM.
"""

maintainers("hfp", "mkrack", "mtaillefumier")

homepage = "hhttps://libxs.readthedocs.io/en/latest"
url = (
"https://github.com/hfp/libxs/archiv/libxs-ab416130f8c9f7edb8c1bf3d3abaf402f61d0fe0.tar.gz"
)
git = "https://github.com/hfp/libxs.git"

license("BSD-3-Clause", checked_by="mkrack")

version("main", branch="main")
version("20260605", commit="ab416130f8c9f7edb8c1bf3d3abaf402f61d0fe0")

variant("fortran", default=False, description="Build Fortran module interface")
variant("pic", default=True, description="Build position independent code")
variant("shared", default=False, description="Build shared libraries (otherwise static)")

depends_on("cmake@3.13:", type="build")
depends_on("c", type="build")
depends_on("cxx", type="build")
depends_on("fortran", type="build", when="+fortran")

depends_on("libxsmm")

def cmake_args(self):
args = [
self.define_from_variant("LIBXS_FORTRAN", "fortran"),
self.define_from_variant("CMAKE_POSITION_INDEPENDENT_CODE", "pic"),
self.define_from_variant("LIBXS_SHARED", "shared"),
]
return args
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