From 505ca7789431b1d7a1f4c377e59ef7baa69bec96 Mon Sep 17 00:00:00 2001 From: John LaGrone Date: Mon, 15 Dec 2025 15:36:26 -0600 Subject: [PATCH] add module for deepmdkit --- modules/mp/apps/deepmd-kit/3.1.2.lua | 22 ++++++++++++++++++++++ 1 file changed, 22 insertions(+) create mode 100644 modules/mp/apps/deepmd-kit/3.1.2.lua diff --git a/modules/mp/apps/deepmd-kit/3.1.2.lua b/modules/mp/apps/deepmd-kit/3.1.2.lua new file mode 100644 index 00000000..35c88319 --- /dev/null +++ b/modules/mp/apps/deepmd-kit/3.1.2.lua @@ -0,0 +1,22 @@ +whatis("DeePMD-kit 3.1.2") +family("lammps") + +load("gcc/13.2.0") +load("spack") +load("cuda/none-none/cuda/12.8.0-5bb32rl") +load("gcc-13.2.0/python/3.12.12-ekwsqkf") +load("gcc-13.2.0/amdfftw/5.1-4hjwb43") +load("gcc-13.2.0/amdlibflame/5.1-zchmo5m") +load("gcc-13.2.0/amdblis/5.1-d4fjbvz") + +prepend_path("PATH", "/hpc/mp/apps/deepmd-kit/3.1.2/bin") +prepend_path("LD_LIBRARY_PATH", "/hpc/mp/apps/deepmd-kit/3.1.2/lib") +prepend_path("C_INCLUDE_PATH", "/hpc/mp/apps/deepmd-kit/3.1.2/include") +prepend_path("C_PLUS_INCLUDE_PATH", "/hpc/mp/apps/deepmd-kit/3.1.2/include") + +help([[Name: DeePMD-kit +Version: 3.1.2 +Website: https://github.com/deepmodeling/deepmd-kit/ +License Owners: Open Source + +DeePMD-kit is a package written in Python/C++, designed to minimize the effort required to build deep learning-based model of interatomic potential energy and force field and to perform molecular dynamics (MD). ]])