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cp2k: add a separate MakefileBuilder (#42130)

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Massimiliano Culpo 2024-01-23 21:39:40 +01:00 committed by GitHub
parent 84868b57c7
commit a68fcb2fb8
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2 changed files with 122 additions and 178 deletions
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270
var/spack/repos/builtin/packages/cp2k/package.py
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@ -11,10 +11,24 @@
import spack.util.environment
import spack.util.executable
from spack.build_environment import dso_suffix
from spack.build_systems import cmake, makefile
from spack.package import *
GPU_MAP = {
"35": "K40",
"37": "K80",
"60": "P100",
"70": "V100",
"80": "A100",
"gfx906": "Mi50",
"gfx908": "Mi100",
"gfx90a": "Mi250",
"gfx90a:xnack-": "Mi250",
"gfx90a:xnack+": "Mi250",
}
class Cp2k(MakefilePackage, CudaPackage, CMakePackage, ROCmPackage):
class Cp2k(MakefilePackage, CMakePackage, CudaPackage, 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
@ -40,26 +54,6 @@ class Cp2k(MakefilePackage, CudaPackage, CMakePackage, ROCmPackage):
version("8.2", sha256="2e24768720efed1a5a4a58e83e2aca502cd8b95544c21695eb0de71ed652f20a")
version("8.1", sha256="7f37aead120730234a60b2989d0547ae5e5498d93b1e9b5eb548c041ee8e7772")
version("7.1", sha256="ccd711a09a426145440e666310dd01cc5772ab103493c4ae6a3470898cd0addb")
version(
"6.1",
sha256="af803558e0a6b9e9d9ce8a3ab955ba32bacd179922455424e061c82c9fefa34b",
deprecated=True,
)
version(
"5.1",
sha256="e23613b593354fa82e0b8410e17d94c607a0b8c6d9b5d843528403ab09904412",
deprecated=True,
)
version(
"4.1",
sha256="4a3e4a101d8a35ebd80a9e9ecb02697fb8256364f1eccdbe4e5a85d31fe21343",
deprecated=True,
)
version(
"3.0",
sha256="1acfacef643141045b7cbade7006f9b7538476d861eeecd9658c9e468dc61151",
deprecated=True,
)
version("master", branch="master", submodules="True")
variant("mpi", default=True, description="Enable MPI support")
@ -79,29 +73,33 @@ class Cp2k(MakefilePackage, CudaPackage, CMakePackage, ROCmPackage):
"pexsi",
default=False,
description="Enable the alternative PEXSI method for density matrix evaluation",
when="+mpi",
)
variant(
"elpa",
default=False,
description="Enable optimised diagonalisation routines from ELPA",
when="@6.1:",
when="+mpi",
)
variant(
"dlaf",
default=False,
description="Enable DLA-Future eigensolver and Cholesky decomposition",
when="@2024.1: build_system=cmake",
when="@2024.1: build_system=cmake +mpi",
)
# sirius support was introduced in 7, but effectively usable starting from CP2K 9
variant(
"sirius",
default=False,
description="Enable planewave electronic structure calculations via SIRIUS",
when="@9: +mpi",
)
variant("cosma", default=False, description="Use COSMA for p?gemm")
variant("cosma", default=False, description="Use COSMA for p?gemm", when="@8: +mpi")
variant(
"libvori",
default=False,
description="Enable support for Voronoi integration and BQB compression",
when="@8:",
)
variant("spglib", default=False, description="Enable support for spglib")
variant(
@ -133,15 +131,13 @@ class Cp2k(MakefilePackage, CudaPackage, CMakePackage, 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",
default=False,
when="@:7", # req in CP2K v8+
description=("Use CUBLAS for general matrix operations in DBCSR"),
description="Use CUBLAS for general matrix operations in DBCSR",
)
HFX_LMAX_RANGE = range(4, 8)
@ -154,8 +150,7 @@ class Cp2k(MakefilePackage, CudaPackage, CMakePackage, ROCmPackage):
multi=False,
)
depends_on("python", type="build")
depends_on("python@3:", when="@8:", type="build")
depends_on("python@3", type="build")
depends_on("blas")
depends_on("lapack")
@ -184,21 +179,15 @@ class Cp2k(MakefilePackage, CudaPackage, CMakePackage, ROCmPackage):
conflicts("target=aarch64:", msg="libxsmm is not available on arm")
with when("+libint"):
# ... and in CP2K 7.0+ for linking to libint2
depends_on("pkgconfig", type="build", when="@7.0:")
# libint & libxc are always statically linked
depends_on("libint@1.1.4:1.2", when="@3.0:6.9")
for lmax in HFX_LMAX_RANGE:
# libint2 can be linked dynamically again
depends_on(
"libint@2.6.0:+fortran tune=cp2k-lmax-{0}".format(lmax),
when="@7.0: lmax={0}".format(lmax),
)
with when("+libxc"):
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("pkgconfig", type="build", when="@7.0:")
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="@9:2022.2")
@ -223,12 +212,8 @@ class Cp2k(MakefilePackage, CudaPackage, CMakePackage, ROCmPackage):
depends_on("cosma@2.6.3:", when="@2023.2:")
depends_on("cosma+cuda", when="+cuda")
depends_on("cosma+rocm", when="+rocm")
conflicts("~mpi")
# COSMA support was introduced in 8+
conflicts("@:7")
with when("+elpa"):
conflicts("~mpi", msg="elpa requires MPI")
depends_on("elpa+openmp", when="+openmp")
depends_on("elpa~openmp", when="~openmp")
depends_on("elpa+cuda", when="+cuda")
@ -240,9 +225,6 @@ class Cp2k(MakefilePackage, CudaPackage, CMakePackage, ROCmPackage):
depends_on("elpa@2023.05.001:", when="@2023.2:")
with when("+dlaf"):
conflicts(
"~mpi", msg="DLA-Future requires MPI. Only the distributed eigensolver is available."
)
depends_on("dla-future@0.2.1: +scalapack")
depends_on("dla-future ~cuda", when="~cuda")
depends_on("dla-future ~rocm", when="~rocm")
@ -256,10 +238,7 @@ class Cp2k(MakefilePackage, CudaPackage, CMakePackage, ROCmPackage):
# while we link statically against PEXSI, its own deps may be linked in
# dynamically, therefore can't set this as pure build-type dependency.
with when("+pexsi"):
conflicts("~mpi", msg="pexsi requires MPI")
depends_on("pexsi+fortran@0.9.0:0.9", when="@:4")
depends_on("pexsi+fortran@0.10.0:", when="@5.0:")
depends_on("pexsi+fortran@0.10.0:", when="+pexsi")
# only OpenMP should be consistently used, all other common things
# like ELPA, SCALAPACK are independent and Spack will ensure that
@ -275,16 +254,11 @@ class Cp2k(MakefilePackage, CudaPackage, CMakePackage, ROCmPackage):
depends_on("sirius@7.3:", when="@9.1")
depends_on("sirius@7.4:7.5", when="@2023.2")
depends_on("sirius@7.5:", when="@2024.1:")
conflicts("~mpi", msg="SIRIUS requires MPI")
# sirius support was introduced in 7, but effectively usable starting from CP2K 9
conflicts("@:8")
with when("+libvori"):
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
@ -294,11 +268,6 @@ class Cp2k(MakefilePackage, CudaPackage, CMakePackage, ROCmPackage):
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")
with when("build_system=cmake"):
depends_on("cmake@3.22:", type="build")
@ -385,27 +354,9 @@ def url_for_version(self, version):
url = "https://github.com/cp2k/cp2k/releases/download/v{0}/cp2k-{0}.tar.bz2"
return url.format(version)
@property
def makefile_architecture(self):
return "{0.architecture}-{0.compiler.name}".format(self.spec)
@property
def makefile_version(self):
return "{prefix}{suffix}".format(
prefix="p" if "+mpi" in self.spec else "s",
suffix="smp" if "+openmp" in self.spec else "opt",
)
@property
def makefile(self):
makefile_basename = ".".join([self.makefile_architecture, self.makefile_version])
return join_path("arch", makefile_basename)
@property
def archive_files(self):
return [join_path(self.stage.source_path, self.makefile)]
def edit(self, spec, prefix):
class MakefileBuilder(makefile.MakefileBuilder):
def edit(self, pkg, spec, prefix):
pkgconf = which("pkg-config")
fftw = spec["fftw-api:openmp" if "+openmp" in spec else "fftw-api"]
@ -428,6 +379,9 @@ def edit(self, spec, prefix):
}
dflags = ["-DNDEBUG"] if spec.satisfies("@:2023.2") else []
if spec["fftw-api"].name in ("intel-mkl", "intel-parallel-studio", "intel-oneapi-mkl"):
cppflags = ["-D__FFTW3_MKL", "-I{0}".format(fftw_header_dir)]
else:
cppflags = ["-D__FFTW3", "-I{0}".format(fftw_header_dir)]
# CP2K requires MPI 3 starting at version 2023.1
@ -438,9 +392,9 @@ def edit(self, spec, prefix):
elif "^mpi@2:" in spec:
cppflags.append("-D__MPI_VERSION=2")
cflags = optimization_flags[self.spec.compiler.name][:]
cxxflags = optimization_flags[self.spec.compiler.name][:]
fcflags = optimization_flags[self.spec.compiler.name][:]
cflags = optimization_flags[spec.compiler.name][:]
cxxflags = optimization_flags[spec.compiler.name][:]
fcflags = optimization_flags[spec.compiler.name][:]
nvflags = ["-O3"]
ldflags = []
libs = []
@ -448,10 +402,10 @@ def edit(self, spec, prefix):
# CP2K Makefile doesn't set C standard
if spec.satisfies("@2023.2:"):
# Use of DBL_DECIMAL_DIG
cflags.append(self.compiler.c11_flag)
cflags.append(pkg.compiler.c11_flag)
else:
# C99-style for-loops with inline definition of iterating variable.
cflags.append(self.compiler.c99_flag)
cflags.append(pkg.compiler.c99_flag)
if "%intel" in spec:
cflags.append("-fp-model precise")
@ -481,11 +435,11 @@ def edit(self, spec, prefix):
fcflags.append("-fallow-argument-mismatch")
if "+openmp" in spec:
cflags.append(self.compiler.openmp_flag)
cxxflags.append(self.compiler.openmp_flag)
fcflags.append(self.compiler.openmp_flag)
ldflags.append(self.compiler.openmp_flag)
nvflags.append('-Xcompiler="{0}"'.format(self.compiler.openmp_flag))
cflags.append(pkg.compiler.openmp_flag)
cxxflags.append(pkg.compiler.openmp_flag)
fcflags.append(pkg.compiler.openmp_flag)
ldflags.append(pkg.compiler.openmp_flag)
nvflags.append('-Xcompiler="{0}"'.format(pkg.compiler.openmp_flag))
elif "%cce" in spec: # Cray enables OpenMP by default
cflags += ["-hnoomp"]
cxxflags += ["-hnoomp"]
@ -493,20 +447,18 @@ def edit(self, spec, prefix):
ldflags += ["-hnoomp"]
if "@7:" in spec: # recent versions of CP2K use C++14 CUDA code
cxxflags.append(self.compiler.cxx14_flag)
nvflags.append(self.compiler.cxx14_flag)
cxxflags.append(pkg.compiler.cxx14_flag)
nvflags.append(pkg.compiler.cxx14_flag)
ldflags.append(fftw.libs.search_flags)
if "superlu-dist@4.3" in spec:
ldflags.insert(0, "-Wl,--allow-multiple-definition")
if "+plumed" in self.spec:
if "+plumed" in spec:
dflags.extend(["-D__PLUMED2"])
cppflags.extend(["-D__PLUMED2"])
libs.extend(
[join_path(self.spec["plumed"].prefix.lib, "libplumed.{0}".format(dso_suffix))]
)
libs.extend([join_path(spec["plumed"].prefix.lib, "libplumed.{0}".format(dso_suffix))])
cc = spack_cc if "~mpi" in spec else spec["mpi"].mpicc
cxx = spack_cxx if "~mpi" in spec else spec["mpi"].mpicxx
@ -523,7 +475,7 @@ def edit(self, spec, prefix):
ldflags.append((lapack + blas).search_flags)
libs.extend([str(x) for x in (fftw.libs, lapack, blas)])
if self.spec.satisfies("platform=darwin"):
if spec.satisfies("platform=darwin"):
cppflags.extend(["-D__NO_STATM_ACCESS"])
if spec["blas"].name in ("intel-mkl", "intel-parallel-studio", "intel-oneapi-mkl"):
@ -549,7 +501,7 @@ def edit(self, spec, prefix):
# while intel-mkl has a mpi variant and adds the scalapack
# libs to its libs, intel-oneapi-mkl does not.
if spec["scalapack"].name == "intel-oneapi-mkl":
mpi_impl = "openmpi" if spec["mpi"] == "openmpi" else "intelmpi"
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"
@ -565,7 +517,7 @@ def edit(self, spec, prefix):
libs.extend(scalapack)
libs.extend(mpi)
libs.extend(self.compiler.stdcxx_libs)
libs.extend(pkg.compiler.stdcxx_libs)
if "+mpi_f08" in spec:
cppflags.append("-D__MPI_F08")
@ -675,18 +627,6 @@ def edit(self, spec, prefix):
fcflags += ["-I{0}".format(sirius.prefix.include.sirius)]
libs += list(sirius.libs)
gpu_map = {
"35": "K40",
"37": "K80",
"60": "P100",
"70": "V100",
"80": "A100",
"gfx906": "Mi50",
"gfx908": "Mi100",
"gfx90a": "Mi250",
"gfx90a:xnack-": "Mi250",
"gfx90a:xnack+": "Mi250",
}
gpuver = ""
if spec.satisfies("+cuda"):
libs += [
@ -730,7 +670,7 @@ def edit(self, spec, prefix):
libs += ["-lcufft", "-lcublas"]
cuda_arch = spec.variants["cuda_arch"].value[0]
gpuver = gpu_map[cuda_arch]
gpuver = GPU_MAP[cuda_arch]
if cuda_arch == "35" and spec.satisfies("+cuda_arch_35_k20x"):
gpuver = "K20X"
@ -748,7 +688,7 @@ def edit(self, spec, prefix):
acc_flags_var = "NVFLAGS"
cppflags += ["-D__ACC"]
cppflags += ["-D__DBCSR_ACC"]
gpuver = gpu_map[spec.variants["amdgpu_target"].value[0]]
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)
@ -807,7 +747,7 @@ def edit(self, spec, prefix):
)
if "%intel" in spec:
intel_bin_dir = ancestor(self.compiler.cc)
intel_bin_dir = ancestor(pkg.compiler.cc)
# CPP is a commented command in Intel arch of CP2K
# This is the hack through which cp2k developers avoid doing :
#
@ -847,11 +787,34 @@ def fflags(var, lst):
mkf.write("# CP2K-specific flags\n\n")
mkf.write("GPUVER = {0}\n".format(gpuver))
mkf.write("DATA_DIR = {0}\n".format(self.prefix.share.data))
mkf.write("DATA_DIR = {0}\n".format(prefix.share.data))
def build(self, pkg, spec, prefix):
if "+cuda" in spec and len(spec.variants["cuda_arch"].value) > 1:
raise InstallError("cp2k supports only one cuda_arch at a time")
# Apparently the Makefile bases its paths on PWD
# so we need to set PWD = self.build_directory
with spack.util.environment.set_env(PWD=self.build_directory):
super().build(pkg, spec, prefix)
with working_dir(self.build_directory):
make("libcp2k", *self.build_targets)
def install(self, pkg, spec, prefix):
exe_dir = join_path("exe", self.makefile_architecture)
lib_dir = join_path("lib", self.makefile_architecture, self.makefile_version)
install_tree(exe_dir, self.prefix.bin)
install_tree("data", self.prefix.share.data)
install_tree(lib_dir, self.prefix.lib)
mkdirp(self.prefix.include)
install("src/start/libcp2k.h", join_path(self.prefix.include, "libcp2k.h"))
@property
def build_directory(self):
build_dir = self.stage.source_path
build_dir = self.pkg.stage.source_path
if self.spec.satisfies("@:6"):
# prior to version 7.1 was the Makefile located in makefiles/
@ -866,30 +829,36 @@ def build_targets(self):
"VERSION={0}".format(self.makefile_version),
]
def build(self, spec, prefix):
if "+cuda" in spec and len(spec.variants["cuda_arch"].value) > 1:
raise InstallError("cp2k supports only one cuda_arch at a time")
@property
def makefile(self):
makefile_basename = ".".join([self.makefile_architecture, self.makefile_version])
return join_path("arch", makefile_basename)
# Apparently the Makefile bases its paths on PWD
# so we need to set PWD = self.build_directory
with spack.util.environment.set_env(PWD=self.build_directory):
super().build(spec, prefix)
@property
def makefile_architecture(self):
return "{0.architecture}-{0.compiler.name}".format(self.spec)
@property
def makefile_version(self):
return "{prefix}{suffix}".format(
prefix="p" if "+mpi" in self.spec else "s",
suffix="smp" if "+openmp" in self.spec else "opt",
)
@property
def archive_files(self):
return [join_path(self.pkg.stage.source_path, self.makefile)]
def check(self):
data_dir = join_path(self.pkg.stage.source_path, "data")
# CP2K < 7 still uses $PWD to detect the current working dir
# and Makefile is in a subdir, account for both facts here:
with spack.util.environment.set_env(CP2K_DATA_DIR=data_dir, PWD=self.build_directory):
with working_dir(self.build_directory):
make("libcp2k", *self.build_targets)
make("test", *self.build_targets)
def install(self, spec, prefix):
exe_dir = join_path("exe", self.makefile_architecture)
lib_dir = join_path("lib", self.makefile_architecture, self.makefile_version)
install_tree(exe_dir, self.prefix.bin)
install_tree("data", self.prefix.share.data)
install_tree(lib_dir, self.prefix.lib)
mkdirp(self.prefix.include)
install("src/start/libcp2k.h", join_path(self.prefix.include, "libcp2k.h"))
@run_after("install")
@run_after("install", when="@9.1:")
def fix_package_config(self):
"""
Default build procedure generates libcp2k.pc with invalid paths,
@ -903,7 +872,6 @@ def fix_package_config(self):
In case such approach causes issues in the future, it might be necessary
to generate and override entire libcp2k.pc.
"""
if self.spec.satisfies("@9.1:"):
pkgconfig_file = join_path(self.prefix.lib.pkgconfig, "libcp2k.pc")
filter_file(r"(^includedir=).*", r"\1{0}".format(self.prefix.include), pkgconfig_file)
filter_file(r"(^libdir=).*", r"\1{0}".format(self.prefix.lib), pkgconfig_file)
@ -923,41 +891,17 @@ def fix_package_config(self):
handle.seek(0)
handle.write(content)
def check(self):
data_dir = join_path(self.stage.source_path, "data")
# CP2K < 7 still uses $PWD to detect the current working dir
# and Makefile is in a subdir, account for both facts here:
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."""
class CMakeBuilder(cmake.CMakeBuilder):
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]]
gpu_ver = GPU_MAP[spec.variants["cuda_arch"].value[0]]
args += [
self.define("CP2K_USE_ACCEL", "CUDA"),
self.define("CP2K_WITH_GPU", gpu_ver),
@ -967,7 +911,7 @@ def cmake_args(self):
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]]
gpu_ver = GPU_MAP[spec.variants["amdgpu_target"].value[0]]
args += [
self.define("CP2K_USE_ACCEL", "HIP"),
self.define("CP2K_WITH_GPU", gpu_ver),
@ -1044,5 +988,3 @@ def cmake_args(self):
)
return args
pass

2
var/spack/repos/builtin/packages/gromacs/package.py
View File

@ -272,6 +272,8 @@ class Gromacs(CMakePackage, CudaPackage):
depends_on("cmake@3.16.3:3", type="build", when="@2022:")
depends_on("cmake@3.18.4:3", type="build", when="@main")
depends_on("cmake@3.16.0:3", type="build", when="%fj")
depends_on("pkgconfig", type="build")
depends_on("cuda", when="+cuda")
depends_on("sycl", when="+sycl")
depends_on("lapack")