diff --git a/modules/mp/apps/deepmd-kit/3.1.3.lua b/modules/mp/apps/deepmd-kit/3.1.3.lua new file mode 100644 index 00000000..6ab4b69f --- /dev/null +++ b/modules/mp/apps/deepmd-kit/3.1.3.lua @@ -0,0 +1,24 @@ +whatis("DeePMD-kit 3.1.2") +family("lammps") + +prepend_path("MODULEPATH", "/hpc/mp/spack_modules/linux-ubuntu22.04-zen2") + +load("gcc/13.2.0") +load("cuda/12.8.0-6mc4fti") +load("nccl/2.22.3-1-lkmfvs4") +load("miniforge/24.11.2-1") + + +prepend_path("PATH", "/hpc/mp/apps/deepmd-kit/2026-03-20/deepmd_install/bin") +prepend_path("LD_LIBRARY_PATH", "/hpc/mp/apps/deepmd-kit/2026-03-20/deepmd_install/lib") +prepend_path("C_INCLUDE_PATH", "/hpc/mp/apps/deepmd-kit/2026-03-20/deepmd_install/include") +prepend_path("C_PLUS_INCLUDE_PATH", "/hpc/mp/apps/deepmd-kit/2026-03-20/deepmd_install/include") + +execute{cmd="conda activate /hpc/mp/apps/deepmd-kit/2026-03-20/deepmd_env", modeA={"load"}} + +help([[Name: DeePMD-kit +Version: 3.1.3 +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). ]])