Initial commit

envs/dtk25.04.4.yaml

+config:
+  installer: new
+concretizer:
+  unify: true
+view: true
+env_vars:
+  unset:
+  - LIBRARY_PATH
+  - CPATH
+  - PYTHONPATH
+  - UCX_HOME
+  set:
+    LD_LIBRARY_PATH: /opt/hyhal/lib:/opt/hyhal/lib64
+    C_INCLUDE_PATH: /opt/hyhal/include
+    CPLUS_INCLUDE_PATH: /opt/hyhal/include
+toolchains:
+  llvm_gfortran:
+  - spec: '%c=llvm'
+    when: '%c'
+  - spec: '%cxx=llvm'
+    when: '%cxx'
+  - spec: '%fortran=gcc'
+    when: '%fortran'
+  gcc_all:
+  - spec: '%c=gcc'
+    when: '%c'
+  - spec: '%cxx=gcc'
+    when: '%cxx'
+  - spec: '%fortran=gcc'
+    when: '%fortran'
+packages:
+  all:
+    prefer:
+    - '%llvm_gfortran'
+    - +rocm amdgpu_target:=gfx936
+    - ~ipo
+    providers:
+      mpi: [openmpi]
+      blas: [rocblas]
+      sycl: [hipsycl]
+  berkeley-db:
+    require:
+    - ~cxx~stl
+  ucx:
+    require:
+    - '@1'
+    - +rocm
+    - +verbs+rdmacm
+    - +cma+rc+ud+dc+mlx5_dv+ib_hw_tm
+    - +thread_multiple+dm
+    - ~cuda~java~gdrcopy~xpmem~knem
+  openmpi:
+    require:
+    - '@5'
+    - fabrics:=ucx
+    - +rocm amdgpu_target:=gfx936
+    - ~cuda~java~memchecker~internal-hwloc
+    prefer:
+    - ~fortran
+  gcc:
+    buildable: false
+    externals:
+    - spec: gcc@11.4.0 languages:='c,c++,fortran'
+      prefix: /usr
+      extra_attributes:
+        compilers:
+          c: /usr/bin/gcc
+          cxx: /usr/bin/g++
+          fortran: /usr/bin/gfortran
+  llvm:
+    buildable: false
+    externals:
+    - spec: llvm@17.0.0 +clang+flang+lld~lldb+rocm amdgpu_target:=gfx936
+      prefix: /opt/dtk/llvm
+      extra_attributes:
+        compilers:
+          c: /opt/dtk/llvm/bin/clang
+          cxx: /opt/dtk/llvm/bin/clang++
+          fortran: /opt/dtk/llvm/bin/flang
+        extra_rpaths:
+        - /opt/dtk/lib
+        - /opt/dtk/lib64
+  llvm-amdgpu:
+    buildable: false
+    externals:
+    - spec: llvm-amdgpu@5.7.0 amdgpu_target:=gfx936
+      prefix: /opt/dtk/llvm
+      extra_attributes:
+        compilers:
+          c: /opt/dtk/llvm/bin/amdclang
+          cxx: /opt/dtk/llvm/bin/amdclang++
+        extra_rpaths:
+        - /opt/dtk/lib
+        - /opt/dtk/lib64
+  hip:
+    buildable: false
+    externals:
+    - spec: hip@5.7.0 amdgpu_target:=gfx936
+      prefix: /opt/dtk/hip
+  rocm-core:
+    buildable: false
+    externals:
+    - spec: rocm-core@5.7.0
+      prefix: /opt/dtk
+  rocminfo:
+    buildable: false
+    externals:
+    - spec: rocminfo@5.7.0
+      prefix: /opt/dtk
+  rocm-smi-lib:
+    buildable: false
+    externals:
+    - spec: rocm-smi-lib@5.7.0
+      prefix: /opt/dtk
+  hsa-rocr-dev:
+    buildable: false
+    externals:
+    - spec: hsa-rocr-dev@5.7.0 amdgpu_target:=gfx936
+      prefix: /opt/dtk/hsa
+  hsakmt-roct:
+    buildable: false
+    externals:
+    - spec: hsakmt-roct@5.7.0 amdgpu_target:=gfx936
+      prefix: /opt/dtk
+  comgr:
+    buildable: false
+    externals:
+    - spec: comgr@5.7.0 amdgpu_target:=gfx936
+      prefix: /opt/dtk
+  rocm-cmake:
+    buildable: false
+    externals:
+    - spec: rocm-cmake@5.7.0
+      prefix: /opt/dtk
+  rocprim:
+    buildable: false
+    externals:
+    - spec: rocprim@5.7.0 amdgpu_target=gfx936
+      prefix: /opt/dtk/rocprim
+  rocthrust:
+    buildable: false
+    externals:
+    - spec: rocthrust@5.7.0 amdgpu_target=gfx936
+      prefix: /opt/dtk/rocthrust
+  rocblas:
+    buildable: false
+    externals:
+    - spec: rocblas@5.7.0 amdgpu_target:=gfx936
+      prefix: /opt/dtk/rocblas
+  rocfft:
+    buildable: false
+    externals:
+    - spec: rocfft@5.7.0 amdgpu_target:=gfx936
+      prefix: /opt/dtk/rocfft
+  rocsolver:
+    buildable: false
+    externals:
+    - spec: rocsolver@5.7.0 amdgpu_target:=gfx936
+      prefix: /opt/dtk/rocsolver
+  rocsparse:
+    buildable: false
+    externals:
+    - spec: rocsparse@5.7.0 amdgpu_target:=gfx936
+      prefix: /opt/dtk/rocsparse
+  rocrand:
+    buildable: false
+    externals:
+    - spec: rocrand@5.7.0 amdgpu_target:=gfx936
+      prefix: /opt/dtk/rocrand
+  rocalution:
+    buildable: false
+    externals:
+    - spec: rocalution@5.7.0 amdgpu_target:=gfx936
+      prefix: /opt/dtk/rocalution
+  hipblaslt:
+    buildable: false
+    externals:
+    - spec: hipblaslt@5.7.0 amdgpu_target:=gfx936
+      prefix: /opt/dtk/hipblaslt
+  hipblas:
+    buildable: false
+    externals:
+    - spec: hipblas@5.7.0+rocm amdgpu_target:=gfx936
+      prefix: /opt/dtk/hipblas
+  hipfft:
+    buildable: false
+    externals:
+    - spec: hipfft@5.7.0 amdgpu_target:=gfx936
+      prefix: /opt/dtk/hipfft
+  hipcub:
+    buildable: false
+    externals:
+    - spec: hipcub@5.7.0 amdgpu_target:=gfx936
+      prefix: /opt/dtk/hipcub
+  hiprand:
+    buildable: false
+    externals:
+    - spec: hiprand@5.7.0 amdgpu_target:=gfx936
+      prefix: /opt/dtk/hiprand
+  hipsolver:
+    buildable: false
+    externals:
+    - spec: hipsolver@5.7.0 amdgpu_target:=gfx936
+      prefix: /opt/dtk/hipsolver
+  hipsparse:
+    buildable: false
+    externals:
+    - spec: hipsparse@5.7.0 amdgpu_target:=gfx936
+      prefix: /opt/dtk/hipsparse
+  miopen-hip:
+    buildable: false
+    externals:
+    - spec: miopen-hip@5.7.0 amdgpu_target:=gfx936
+      prefix: /opt/dtk/miopen
+  rccl:
+    buildable: false
+    externals:
+    - spec: rccl@5.7.0 amdgpu_target:=gfx936
+      prefix: /opt/dtk/rccl

envs/gromacs

+spack:
+  include:
+  # Replace this with the real path
+  - /path/to/dtk25.04.4.yaml
+  specs:
+  - gromacs@2026+hwloc+mpi~opencl+openmp+sycl+rocm ^openmpi ^hipsycl+rocm

envs/lammps.yaml

+spack:
+  include:
+  # Replace this with the real path
+  - /path/to/dtk25.04.4.yaml
+  specs:
+  - lammps@20250722+mpi+kokkos+kspace+manybody+molecule+replica+rigid+rocm fft_kokkos=hipfft ^openmpi ^kokkos@4+rocm