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lammps: add 20241119 and 20250204 releases (#48978)

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Richard Berger 2025-02-12 16:57:36 -07:00 committed by GitHub
parent a011b49e1e
commit 9697c1934c
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GPG Key ID: B5690EEEBB952194
1 changed files with 17 additions and 2 deletions
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19
var/spack/repos/builtin/packages/lammps/package.py
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@ -30,6 +30,8 @@ class Lammps(CMakePackage, CudaPackage, ROCmPackage, PythonExtension):
# marked deprecated=True # marked deprecated=True
# * patch releases older than a stable release should be marked deprecated=True # * patch releases older than a stable release should be marked deprecated=True
version("develop", branch="develop") version("develop", branch="develop")
version("20250204", sha256="a4cb0a58451d47ac31ee3e1f148d92f445298d6e27f2d06f161b9b4168d79eb1")
version("20241119", sha256="7d1a825f13eef06d82ed8ae950f4a5ca6da9f6a5979745a85a7a58781e4c6ffa")
version( version(
"20240829.1", "20240829.1",
sha256="3aea41869aa2fb8120fc4814cab645686f969e2eb7c66aa5587e500597d482dc", sha256="3aea41869aa2fb8120fc4814cab645686f969e2eb7c66aa5587e500597d482dc",
@ -649,7 +651,7 @@ def url_for_version(self, version):
default="fftw3", default="fftw3",
when="+kspace", when="+kspace",
description="FFT library for KSPACE package", description="FFT library for KSPACE package",
values=("kiss", "fftw3", "mkl"), values=("kiss", "fftw3", "mkl", "nvpl"),
multi=False, multi=False,
) )
variant( variant(
@ -664,7 +666,7 @@ def url_for_version(self, version):
default="fftw3", default="fftw3",
when="@20240417: +kspace+kokkos", when="@20240417: +kspace+kokkos",
description="FFT library for Kokkos-enabled KSPACE package", description="FFT library for Kokkos-enabled KSPACE package",
values=("kiss", "fftw3", "mkl", "hipfft", "cufft"), values=("kiss", "fftw3", "mkl", "mkl_gpu", "nvpl", "hipfft", "cufft"),
multi=False, multi=False,
) )
variant( variant(
@ -688,6 +690,8 @@ def url_for_version(self, version):
depends_on("hipfft", when="+kokkos+kspace+rocm fft_kokkos=hipfft") depends_on("hipfft", when="+kokkos+kspace+rocm fft_kokkos=hipfft")
depends_on("fftw-api@3", when="+kokkos+kspace fft_kokkos=fftw3") depends_on("fftw-api@3", when="+kokkos+kspace fft_kokkos=fftw3")
depends_on("mkl", when="+kokkos+kspace fft_kokkos=mkl") depends_on("mkl", when="+kokkos+kspace fft_kokkos=mkl")
depends_on("nvpl-fft", when="+kspace fft=nvpl")
depends_on("nvpl-fft", when="+kokkos+kspace fft_kokkos=nvpl")
depends_on("voropp", when="+voronoi") depends_on("voropp", when="+voronoi")
depends_on("netcdf-c+mpi", when="+user-netcdf") depends_on("netcdf-c+mpi", when="+user-netcdf")
depends_on("netcdf-c+mpi", when="+netcdf") depends_on("netcdf-c+mpi", when="+netcdf")
@ -720,6 +724,8 @@ def url_for_version(self, version):
depends_on("kokkos@3.7.01:", when="@20230208: +kokkos") depends_on("kokkos@3.7.01:", when="@20230208: +kokkos")
depends_on("kokkos@4.3.00:", when="@20240417: +kokkos") depends_on("kokkos@4.3.00:", when="@20240417: +kokkos")
depends_on("kokkos@4.3.01:", when="@20240627: +kokkos") depends_on("kokkos@4.3.01:", when="@20240627: +kokkos")
depends_on("kokkos@4.4.01:", when="@20241119: +kokkos")
depends_on("kokkos@4.5.01:", when="@20250204: +kokkos")
depends_on("adios2", when="+user-adios") depends_on("adios2", when="+user-adios")
depends_on("adios2", when="+adios") depends_on("adios2", when="+adios")
depends_on("plumed", when="+user-plumed") depends_on("plumed", when="+user-plumed")
@ -807,6 +813,15 @@ def url_for_version(self, version):
msg="ROCm builds of the GPU package not maintained prior to version 20220623", msg="ROCm builds of the GPU package not maintained prior to version 20220623",
) )
conflicts("+intel", when="%aocc@:3.2.9999", msg="+intel with AOCC requires version 4 or newer") conflicts("+intel", when="%aocc@:3.2.9999", msg="+intel with AOCC requires version 4 or newer")
conflicts("fft=nvpl", when="@:20240829", msg="fft=nvpl requires newer LAMMPS version")
conflicts(
"fft_kokkos=nvpl", when="@:20240829", msg="fft_kokkos=nvpl requires newer LAMMPS version"
)
conflicts(
"fft_kokkos=mkl_gpu",
when="@:20240829",
msg="fft_kokkos=mkl_gpu requires newer LAMMPS version",
)
# Backport of https://github.com/lammps/lammps/pull/3726 # Backport of https://github.com/lammps/lammps/pull/3726
conflicts("+kokkos+rocm+kspace", when="@:20210929.3") conflicts("+kokkos+rocm+kspace", when="@:20210929.3")