LAMMPS updates (#40879)
* lammps: add new stable version 20230802.1 * lammps: add missing potential download for +mesont * lammps: fix python package install * Update var/spack/repos/builtin/packages/lammps/package.py Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com> * lammps: py-numpy and py-mpi4py should be build and run deps * lammps: add new 20231121 release - MPIIO package has been removed -> disable mpiio variant - LAMMPS_EXCEPTIONS is now always on -> disable exceptions variant - CMake 3.16+ is now required - Kokkos 4.1.0 is now supported --------- Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
This commit is contained in:
Richard Berger
GitHub
parent
7e38e9e515
commit
42bac83c2e
1 changed files with 59 additions and 13 deletions
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@ -3,13 +3,14 @@
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#
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# SPDX-License-Identifier: (Apache-2.0 OR MIT)
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import datetime as dt
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import os
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import archspec
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from spack.package import *
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class Lammps(CMakePackage, CudaPackage, ROCmPackage):
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class Lammps(CMakePackage, CudaPackage, ROCmPackage, PythonExtension):
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"""LAMMPS stands for Large-scale Atomic/Molecular Massively
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Parallel Simulator.
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"""
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@ -28,10 +29,16 @@ class Lammps(CMakePackage, CudaPackage, ROCmPackage):
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# marked deprecated=True
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# * patch releases older than a stable release should be marked deprecated=True
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version("develop", branch="develop")
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version("20231121", sha256="704d8a990874a425bcdfe0245faf13d712231ba23f014a3ebc27bc14398856f1")
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version(
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"20230802.1",
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sha256="0e5568485e5ee080412dba44a1b7a93f864f1b5c75121f11d528854269953ed0",
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preferred=True,
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)
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version(
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"20230802",
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sha256="48dc8b0b0583689e80ea2052275acbc3e3fce89707ac557e120db5564257f7df",
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preferred=True,
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deprecated=True,
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)
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version(
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"20230615",
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@ -343,6 +350,7 @@ class Lammps(CMakePackage, CudaPackage, ROCmPackage):
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)
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stable_versions = {
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"20230802.1",
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"20230802",
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"20220623.4",
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"20220623.3",
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@ -437,7 +445,7 @@ def url_for_version(self, version):
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"mofff": {"when": "@20210702:"},
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"molecule": {"default": True},
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"molfile": {"when": "@20210702:"},
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"mpiio": {},
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"mpiio": {"when": "@:20230802.1"},
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"netcdf": {"when": "@20210702:"},
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"openmp-package": {},
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"opt": {},
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@ -530,7 +538,12 @@ def url_for_version(self, version):
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variant("ffmpeg", default=False, description="Build with ffmpeg support")
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variant("openmp", default=True, description="Build with OpenMP")
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variant("opencl", default=False, description="Build with OpenCL")
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variant("exceptions", default=False, description="Build with lammps exceptions")
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variant(
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"exceptions",
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default=False,
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description="Build with lammps exceptions",
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when="@:20230802.1",
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)
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variant(
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"cuda_mps",
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default=False,
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@ -563,6 +576,7 @@ def url_for_version(self, version):
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multi=False,
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)
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depends_on("cmake@3.16:", when="@20231121:")
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depends_on("mpi", when="+mpi")
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depends_on("mpi", when="+mpiio")
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depends_on("fftw-api@3", when="+kspace")
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@ -602,11 +616,14 @@ def url_for_version(self, version):
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depends_on("plumed", when="+plumed")
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depends_on("eigen@3:", when="+user-smd")
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depends_on("eigen@3:", when="+machdyn")
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depends_on("py-cython", when="+mliap+python")
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depends_on("py-cython", when="+ml-iap+python")
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depends_on("py-numpy", when="+python")
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depends_on("py-mpi4py", when="+python+mpi")
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depends_on("py-setuptools", when="@20220217:+python", type="build")
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depends_on("py-cython", when="+mliap+python", type="build")
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depends_on("py-cython", when="+ml-iap+python", type="build")
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depends_on("py-pip", when="+python", type="build")
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depends_on("py-wheel", when="+python", type="build")
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depends_on("py-build", when="+python", type="build")
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depends_on("py-numpy", when="+python", type=("build", "run"))
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depends_on("py-mpi4py", when="+python+mpi", type=("build", "run"))
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depends_on("py-setuptools@42:", when="@20220217:+python", type=("build", "run"))
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depends_on("n2p2@2.1.4:", when="+user-hdnnp")
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depends_on("n2p2@2.1.4:", when="+ml-hdnnp")
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depends_on("n2p2+shared", when="+lib ^n2p2")
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@ -686,8 +703,8 @@ def url_for_version(self, version):
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# Older LAMMPS does not compile with Kokkos 4.x
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conflicts(
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"^kokkos@4:",
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when="@:20230802",
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msg="LAMMPS is incompatible with Kokkos 4.x until @20230802",
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when="@:20230802.1",
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msg="LAMMPS is incompatible with Kokkos 4.x until @20230802.1",
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)
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patch("lib.patch", when="@20170901")
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@ -706,6 +723,16 @@ def url_for_version(self, version):
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)
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patch("hip_cmake.patch", when="@20220623:20221222 ~kokkos+rocm")
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# Add large potential files
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resource(
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name="C_10_10.mesocnt",
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url="https://download.lammps.org/potentials/C_10_10.mesocnt",
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sha256="923f600a081d948eb8b4510f84aa96167b5a6c3e1aba16845d2364ae137dc346",
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expand=False,
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placement={"C_10_10.mesocnt": "potentials/C_10_10.mesocnt"},
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when="+mesont",
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)
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root_cmakelists_dir = "cmake"
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def cmake_args(self):
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@ -723,6 +750,7 @@ def cmake_args(self):
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self.define_from_variant("{}_MPI".format(mpi_prefix), "mpi"),
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self.define_from_variant("BUILD_OMP", "openmp"),
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self.define("ENABLE_TESTING", self.run_tests),
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self.define("DOWNLOAD_POTENTIALS", False),
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]
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if "~kokkos" in spec:
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# LAMMPS can be build with the GPU package OR the KOKKOS package
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@ -824,6 +852,9 @@ def cmake_args(self):
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if "+rocm" in spec:
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args.append(self.define("CMAKE_CXX_COMPILER", spec["hip"].hipcc))
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if "+python" in spec:
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args.append(self.define("Python_EXECUTABLE", spec["python"].command.path))
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return args
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def setup_build_environment(self, env):
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@ -833,5 +864,20 @@ def setup_build_environment(self, env):
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def setup_run_environment(self, env):
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env.set("LAMMPS_POTENTIALS", self.prefix.share.lammps.potentials)
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if "+python" in self.spec:
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if self.spec.platform == "darwin":
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env.prepend_path("DYLD_FALLBACK_LIBRARY_PATH", self.prefix.lib)
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env.prepend_path("DYLD_FALLBACK_LIBRARY_PATH", self.prefix.lib64)
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else:
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env.prepend_path("LD_LIBRARY_PATH", self.prefix.lib)
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env.prepend_path("LD_LIBRARY_PATH", self.prefix.lib64)
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@run_after("install")
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def install_python(self):
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# do LAMMPS Python package installation using pip
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if self.spec.satisfies("@20230328: +python"):
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with working_dir("python"):
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os.environ["LAMMPS_VERSION_FILE"] = join_path(
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self.stage.source_path, "src", "version.h"
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)
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args = std_pip_args + ["--prefix=" + self.prefix, "."]
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pip(*args)
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