summaryrefslogtreecommitdiff
diff options
context:
space:
mode:
Diffstat
-rw-r--r--var/spack/repos/builtin/packages/cp2k/package.py237
-rw-r--r--var/spack/repos/builtin/packages/libvori/package.py2
-rw-r--r--var/spack/repos/builtin/packages/py-fypp/package.py1
3 files changed, 212 insertions, 28 deletions
diff --git a/var/spack/repos/builtin/packages/cp2k/package.py b/var/spack/repos/builtin/packages/cp2k/package.py
index f3789b179f..6f012bdf4c 100644
--- a/var/spack/repos/builtin/packages/cp2k/package.py
+++ b/var/spack/repos/builtin/packages/cp2k/package.py
@@ -5,23 +5,33 @@
import copy
import os
import os.path
+import sys
+import spack.platforms
import spack.util.environment
+import spack.util.executable
+from spack.build_environment import dso_suffix
from spack.package import *
-class Cp2k(MakefilePackage, CudaPackage):
+class Cp2k(MakefilePackage, CudaPackage, CMakePackage, ROCmPackage):
"""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
"""
+ build_system(
+ conditional("cmake", when="@master:"),
+ conditional("makefile", when="@:2023.1"),
+ default="makefile",
+ )
+
homepage = "https://www.cp2k.org"
url = "https://github.com/cp2k/cp2k/releases/download/v3.0.0/cp2k-3.0.tar.bz2"
git = "https://github.com/cp2k/cp2k.git"
list_url = "https://github.com/cp2k/cp2k/releases"
- maintainers("dev-zero")
+ maintainers("dev-zero", "mtaillefumier")
version("2023.1", sha256="dff343b4a80c3a79363b805429bdb3320d3e1db48e0ff7d20a3dfd1c946a51ce")
version("2022.2", sha256="1a473dea512fe264bb45419f83de432d441f90404f829d89cbc3a03f723b8354")
@@ -52,7 +62,7 @@ class Cp2k(MakefilePackage, CudaPackage):
variant(
"pexsi",
default=False,
- description=("Enable the alternative PEXSI method" "for density matrix evaluation"),
+ description="Enable the alternative PEXSI method for density matrix evaluation",
)
variant(
"elpa",
@@ -63,15 +73,31 @@ class Cp2k(MakefilePackage, CudaPackage):
variant(
"sirius",
default=False,
- description=("Enable planewave electronic structure" " calculations via SIRIUS"),
+ description="Enable planewave electronic structure calculations via SIRIUS",
)
variant("cosma", default=False, description="Use COSMA for p?gemm")
variant(
"libvori",
default=False,
- description=("Enable support for Voronoi integration" " and BQB compression"),
+ description="Enable support for Voronoi integration and BQB compression",
)
variant("spglib", default=False, description="Enable support for spglib")
+ variant(
+ "spla",
+ default=False,
+ description="Use SPLA off-loading functionality. Only relevant when CUDA or ROCM"
+ " are enabled",
+ )
+ variant("pytorch", default=False, description="Enable libtorch support")
+ variant("quip", default=False, description="Enable quip support")
+
+ variant(
+ "enable_regtests",
+ default=False,
+ description="Configure cp2k to run the regtests afterwards."
+ " It build cp2k normally but put the executables in exe/cmake-build-* instead of the"
+ " conventional location. This option is only relevant when regtests need to be run.",
+ )
with when("+cuda"):
variant(
@@ -147,13 +173,13 @@ class Cp2k(MakefilePackage, CudaPackage):
)
with when("+libxc"):
- depends_on("pkgconfig", type="build", when="@7.0:")
- depends_on("libxc@2.2.2:3", when="@:5", type="build")
- depends_on("libxc@4.0.3:4", when="@6.0:6.9", type="build")
+ depends_on("pkgconfig", when="@7.0:")
+ depends_on("libxc@2.2.2:3", when="@:5")
+ depends_on("libxc@4.0.3:4", when="@6.0:6.9")
depends_on("libxc@4.0.3:4", when="@7.0:8.1")
depends_on("libxc@5.1.3:5.1", when="@8.2:8")
- depends_on("libxc@5.1.7:5.1", when="@9:2022")
- depends_on("libxc@6:6.1", when="@2023:")
+ depends_on("libxc@5.1.7:5.1", when="@9:2022.2")
+ depends_on("libxc@6.1:", when="@2023.1:")
with when("+mpi"):
depends_on("mpi@2:")
@@ -163,6 +189,7 @@ class Cp2k(MakefilePackage, CudaPackage):
with when("+cosma"):
depends_on("cosma+scalapack")
depends_on("cosma@2.5.1:", when="@9:")
+ depends_on("cosma@2.6.3:", when="@master:")
depends_on("cosma+cuda", when="+cuda")
conflicts("~mpi")
# COSMA support was introduced in 8+
@@ -198,27 +225,36 @@ class Cp2k(MakefilePackage, CudaPackage):
depends_on("sirius@7.0.0:7.0", when="@8:8.2")
depends_on("sirius@7.2", when="@8.3:8.9")
depends_on("sirius@7.3:", when="@9.1")
- conflicts("~mpi")
+ depends_on("sirius@7.4:", when="@master")
+ conflicts("~mpi", msg="SIRIUS requires MPI")
# sirius support was introduced in 7+
conflicts("@:6")
with when("+libvori"):
- depends_on("libvori@201219:", when="@8.1", type="build")
- depends_on("libvori@210412:", when="@8.2:", type="build")
+ depends_on("libvori@201219:", when="@8.1")
+ depends_on("libvori@210412:", when="@8.2:")
+ depends_on("libvori@220621:", when="@2023.1:")
# libvori support was introduced in 8+
conflicts("@:7")
# the bundled libcusmm uses numpy in the parameter prediction (v7+)
# which is written using Python 3
- depends_on("py-numpy", when="@7:+cuda", type="build")
- depends_on("python@3.6:", when="@7:+cuda", type="build")
+ depends_on("py-numpy", when="@7:+cuda")
+ depends_on("python@3.6:", when="@7:+cuda")
+ depends_on("py-fypp")
depends_on("spglib", when="+spglib")
# Apparently cp2k@4.1 needs an "experimental" version of libwannier.a
# which is only available contacting the developer directly. See INSTALL
# in the stage of cp2k@4.1
- depends_on("wannier90", when="@3.0+mpi", type="build")
+ depends_on("wannier90", when="@3.0+mpi")
+
+ with when("build_system=cmake"):
+ depends_on("dbcsr")
+ depends_on("dbcsr+openmp", when="+openmp")
+ depends_on("dbcsr+cuda", when="+cuda")
+ depends_on("dbcsr+rocm", when="+rocm")
# CP2K needs compiler specific compilation flags, e.g. optflags
conflicts("%apple-clang")
@@ -231,14 +267,37 @@ class Cp2k(MakefilePackage, CudaPackage):
# for optimal kernels. Note that we don't override the cuda_archs property
# from the parent class, since the parent class defines constraints for all
# versions. Instead just mark all unsupported cuda archs as conflicting.
- dbcsr_cuda_archs = ("35", "37", "60", "70")
- cuda_msg = "cp2k only supports cuda_arch {0}".format(dbcsr_cuda_archs)
- for arch in CudaPackage.cuda_arch_values:
- if arch not in dbcsr_cuda_archs:
- conflicts("+cuda", when="cuda_arch={0}".format(arch), msg=cuda_msg)
+ supported_cuda_arch_list = ("35", "37", "60", "70", "80")
+ supported_rocm_arch_list = ("gfx906", "gfx908", "gfx90a", "gfx90a:xnack-", "gfx90a:xnack+")
+ gpu_map = {
+ "35": "K40",
+ "37": "K80",
+ "60": "P100",
+ "70": "V100",
+ "80": "A100",
+ "gfx906": "Mi50",
+ "gfx908": "Mi100",
+ "gfx90a": "Mi250",
+ "gfx90a:xnack-": "Mi250",
+ "gfx90a:xnack+": "Mi250",
+ }
+ cuda_msg = "cp2k only supports cuda_arch {0}".format(supported_cuda_arch_list)
+ rocm_msg = "cp2k only supports amdgpu_target {0}".format(supported_rocm_arch_list)
+
+ conflicts("+cuda", when="cuda_arch=none")
+
+ # ROCm already emits an error if +rocm amdgpu_target=none is given
- conflicts("+cuda", when="cuda_arch=none", msg=cuda_msg)
+ with when("+cuda"):
+ for arch in CudaPackage.cuda_arch_values:
+ if arch not in supported_cuda_arch_list:
+ conflicts("+cuda", when="cuda_arch={0}".format(arch), msg=cuda_msg)
+
+ with when("+rocm"):
+ for arch in ROCmPackage.amdgpu_targets:
+ if arch not in supported_rocm_arch_list:
+ conflicts("+rocm", when="amdgpu_target={0}".format(arch), msg=rocm_msg)
# Fix 2- and 3-center integral calls to libint
patch(
@@ -311,7 +370,6 @@ class Cp2k(MakefilePackage, CudaPackage):
nvflags = ["-O3"]
ldflags = []
libs = []
- gpuver = ""
# CP2K Makefile doesn't set C standard, but the source code uses
# C99-style for-loops with inline definition of iterating variable.
@@ -534,6 +592,7 @@ class Cp2k(MakefilePackage, CudaPackage):
fcflags += ["-I{0}".format(sirius.prefix.include.sirius)]
libs += list(sirius.libs)
+ gpuver = ""
if spec.satisfies("+cuda"):
libs += [
"-L{}".format(spec["cuda"].libs.directories[0]),
@@ -576,11 +635,25 @@ class Cp2k(MakefilePackage, CudaPackage):
libs += ["-lcufft", "-lcublas"]
cuda_arch = spec.variants["cuda_arch"].value[0]
- if cuda_arch:
- gpuver = {"35": "K40", "37": "K80", "60": "P100", "70": "V100"}[cuda_arch]
+ gpuver = gpu_map[cuda_arch]
+ if cuda_arch == "35" and spec.satisfies("+cuda_arch_35_k20x"):
+ gpuver = "K20X"
- if cuda_arch == "35" and spec.satisfies("+cuda_arch_35_k20x"):
- gpuver = "K20X"
+ if "@2022: +rocm" in spec:
+ libs += [
+ "-L{}".format(spec["rocm"].libs.directories[0]),
+ "-L{}/stubs".format(spec["rocm"].libs.directories[0]),
+ "-lhipblas",
+ "-lhipfft",
+ "-lstdc++",
+ ]
+
+ cppflags += ["-D__OFFLOAD_HIP"]
+ acc_compiler_var = "hipcc"
+ acc_flags_var = "NVFLAGS"
+ cppflags += ["-D__ACC"]
+ cppflags += ["-D__DBCSR_ACC"]
+ gpuver = gpu_map[spec.variants["amdgpu_target"].value[0]]
if "smm=libsmm" in spec:
lib_dir = join_path("lib", self.makefile_architecture, self.makefile_version)
@@ -763,3 +836,113 @@ class Cp2k(MakefilePackage, CudaPackage):
with spack.util.environment.set_env(CP2K_DATA_DIR=data_dir, PWD=self.build_directory):
with working_dir(self.build_directory):
make("test", *self.build_targets)
+
+
+class CMakeBuilder(spack.build_systems.cmake.CMakeBuilder):
+ """Use the new cmake build system to build cp2k. It is the default when
+ building the master branch of cp2k."""
+
+ def cmake_args(self):
+ spec = self.spec
+ args = []
+
+ gpu_map = {
+ "35": "K40",
+ "37": "K80",
+ "60": "P100",
+ "70": "V100",
+ "80": "A100",
+ "gfx906": "Mi50",
+ "gfx908": "Mi100",
+ "gfx90a": "Mi250",
+ "gfx90a:xnack-": "Mi250",
+ "gfx90a:xnack+": "Mi250",
+ }
+
+ if "+cuda" in spec:
+ if (len(spec.variants["cuda_arch"].value) > 1) or spec.satisfies("cuda_arch=none"):
+ raise InstallError("CP2K supports only one cuda_arch at a time.")
+ else:
+ gpu_ver = gpu_map[spec.variants["cuda_arch"].value[0]]
+ args += ["-DCP2K_USE_ACCEL=CUDA"]
+ args += [self.define("CP2K_WITH_GPU", gpu_ver)]
+
+ if "+rocm" in spec:
+ if len(spec.variants["amdgpu_target"].value) > 1:
+ raise InstallError("CP2K supports only one amdgpu_target at a time.")
+ else:
+ gpu_ver = gpu_map[spec.variants["amdgpu_target"].value[0]]
+ args += ["-DCP2K_USE_ACCEL=HIP"]
+ args += [self.define("CP2K_WITH_GPU", gpu_ver)]
+
+ args += [
+ self.define_from_variant("CP2K_ENABLE_REGTESTS", "enable_regtests"),
+ self.define_from_variant("CP2K_USE_ELPA", "elpa"),
+ self.define_from_variant("CP2K_USE_LIBINT2", "libint"),
+ self.define_from_variant("CP2K_USE_SIRIUS", "sirius"),
+ self.define_from_variant("CP2K_USE_SPLA", "spla"),
+ self.define_from_variant("CP2K_USE_COSMA", "cosma"),
+ self.define_from_variant("CP2K_USE_LIBXC", "libxc"),
+ self.define_from_variant("CP2K_USE_LIBTORCH", "pytorch"),
+ self.define_from_variant("CP2K_USE_METIS", "pexsi"),
+ self.define_from_variant("CP2K_USE_SUPERLU", "pexsi"),
+ self.define_from_variant("CP2K_USE_PLUMED", "plumed"),
+ self.define_from_variant("CP2K_USE_SPGLIB", "spglib"),
+ self.define_from_variant("CP2K_USE_VORI", "libvori"),
+ self.define_from_variant("CP2K_USE_SPLA", "spla"),
+ self.define_from_variant("CP2K_USE_QUIP", "quip"),
+ ]
+
+ # we force the use elpa openmp threading support. might need to be revisited though
+ args += [
+ self.define(
+ "CP2K_ENABLE_ELPA_OPENMP_SUPPORT",
+ ("+elpa +openmp" in spec) or ("^elpa +openmp" in spec),
+ )
+ ]
+
+ if "spla" in spec and (spec.satisfies("+cuda") or spec.satisfies("+rocm")):
+ args += ["-DCP2K_USE_SPLA_GEMM_OFFLOADING=ON"]
+
+ args += ["-DCP2K_USE_FFTW3=ON"]
+
+ if spec.satisfies("smm=libxsmm"):
+ args += ["-DCP2K_USE_LIBXSMM=ON"]
+ else:
+ args += ["-DCP2K_USE_LIBXSMM=OFF"]
+
+ lapack = spec["lapack"]
+ blas = spec["blas"]
+
+ if blas.name in ["intel-mkl", "intel-parallel-studio", "intel-oneapi-mkl"]:
+ args += ["-DCP2K_BLAS_VENDOR=MKL"]
+ if sys.platform == "darwin":
+ args += [
+ self.define("CP2K_BLAS_VENDOR", "CUSTOM"),
+ self.define("CP2K_SCALAPACK_VENDOR", "GENERIC"),
+ self.define(
+ "CP2K_SCALAPACK_LINK_LIBRARIES", spec["scalapack"].libs.joined(";")
+ ),
+ ]
+ else:
+ args += ["-DCP2K_SCALAPACK_VENDOR=MKL"]
+ else:
+ args.extend(
+ [
+ self.define("CP2K_LAPACK_FOUND", True),
+ self.define("CP2K_LAPACK_LINK_LIBRARIES", lapack.libs.joined(";")),
+ self.define("CP2K_BLAS_FOUND", True),
+ self.define("CP2K_BLAS_LINK_LIBRARIES", blas.libs.joined(";")),
+ self.define("CP2K_SCALAPACK_FOUND", True),
+ self.define("CP2K_SCALAPACK_INCLUDE_DIRS", spec["scalapack"].prefix.include),
+ self.define("CP2K_BLAS_VENDOR", "CUSTOM"),
+ self.define("CP2K_SCALAPACK_VENDOR", "GENERIC"),
+ self.define(
+ "CP2K_SCALAPACK_LINK_LIBRARIES", spec["scalapack"].libs.joined(";")
+ ),
+ ]
+ )
+
+ return args
+
+ pass
diff --git a/var/spack/repos/builtin/packages/libvori/package.py b/var/spack/repos/builtin/packages/libvori/package.py
index f149e1d6a6..5bb97e86f6 100644
--- a/var/spack/repos/builtin/packages/libvori/package.py
+++ b/var/spack/repos/builtin/packages/libvori/package.py
@@ -12,7 +12,7 @@ class Libvori(CMakePackage):
homepage = "https://brehm-research.de/voronoi.php"
url = "https://www.cp2k.org/static/downloads/libvori-201217.tar.gz"
- maintainers("dev-zero")
+ maintainers("dev-zero", "mtaillefumier")
version("220621", sha256="1cfa98c564814bddacf1c0e7f11582137d758668f6307e6eb392c72317984c14")
version("210412", sha256="331886aea9d093d8c44b95a07fab13d47f101b1f94a0640d7d670eb722bf90ac")
diff --git a/var/spack/repos/builtin/packages/py-fypp/package.py b/var/spack/repos/builtin/packages/py-fypp/package.py
index bfb25b46e1..0f128bb8be 100644
--- a/var/spack/repos/builtin/packages/py-fypp/package.py
+++ b/var/spack/repos/builtin/packages/py-fypp/package.py
@@ -12,6 +12,7 @@ class PyFypp(PythonPackage):
homepage = "https://github.com/aradi/fypp"
url = "https://github.com/aradi/fypp/archive/2.1.1.zip"
+ version("3.1", sha256="bac9d02be308b6bff7fd17da835f01fb9ce9b2dddaaad1ccd22ac7628b2dc53c")
version("2.1.1", sha256="3744ad17045e91466bbb75a33ce0cab0f65bc2c377127067a932cdf15655e049")
depends_on("py-setuptools", type="build")
generated by cgit v1.2.3-60-g2f50 (git 2.42.0) at 2024-07-16 12:14:28 +0000