From 9697c1934c0576a3d39afbc020f988ea5290eef1 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Wed, 12 Feb 2025 16:57:36 -0700 Subject: [PATCH] lammps: add 20241119 and 20250204 releases (#48978) --- .../repos/builtin/packages/lammps/package.py | 19 +++++++++++++++++-- 1 file changed, 17 insertions(+), 2 deletions(-) diff --git a/var/spack/repos/builtin/packages/lammps/package.py b/var/spack/repos/builtin/packages/lammps/package.py index 142dc1d54b3..e1d3c4958a8 100644 --- a/var/spack/repos/builtin/packages/lammps/package.py +++ b/var/spack/repos/builtin/packages/lammps/package.py @@ -30,6 +30,8 @@ class Lammps(CMakePackage, CudaPackage, ROCmPackage, PythonExtension): # marked deprecated=True # * patch releases older than a stable release should be marked deprecated=True version("develop", branch="develop") + version("20250204", sha256="a4cb0a58451d47ac31ee3e1f148d92f445298d6e27f2d06f161b9b4168d79eb1") + version("20241119", sha256="7d1a825f13eef06d82ed8ae950f4a5ca6da9f6a5979745a85a7a58781e4c6ffa") version( "20240829.1", sha256="3aea41869aa2fb8120fc4814cab645686f969e2eb7c66aa5587e500597d482dc", @@ -649,7 +651,7 @@ def url_for_version(self, version): default="fftw3", when="+kspace", description="FFT library for KSPACE package", - values=("kiss", "fftw3", "mkl"), + values=("kiss", "fftw3", "mkl", "nvpl"), multi=False, ) variant( @@ -664,7 +666,7 @@ def url_for_version(self, version): default="fftw3", when="@20240417: +kspace+kokkos", 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, ) variant( @@ -688,6 +690,8 @@ def url_for_version(self, version): depends_on("hipfft", when="+kokkos+kspace+rocm fft_kokkos=hipfft") depends_on("fftw-api@3", when="+kokkos+kspace fft_kokkos=fftw3") 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("netcdf-c+mpi", when="+user-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@4.3.00:", when="@20240417: +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="+adios") 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", ) 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 conflicts("+kokkos+rocm+kspace", when="@:20210929.3")