Merge branch 'packages/namd' into 'main'

Added namd@3.0.1 to stack (gpu-only)

See merge request !25

stacks/pinot-noir/definitions_acc_cuda.yaml

@@ -4,6 +4,7 @@ definitions:
   - cuda_serial_codes:
       - cuda
       - cudnn
+      - namd@3.0.1 ^fftw ~mpi
       - nccl
 
   - cuda_mpi_codes:

stacks/pinot-noir/packages_acc_cuda.yaml

@@ -16,6 +16,9 @@ packages:
   amber:
     require: ['+nccl']
 
+  charmpp:
+    require: ['+smp', '~cuda']
+
   cuda:
     prefer:
     - spec: "^gcc-runtime@{gcc_version} target={target}"
@@ -45,6 +48,9 @@ packages:
   libxc:
     require: ['+cuda', 'cuda_arch={cuda_arch}']
 
+  namd:
+    require: ['+cuda', '+single_node_gpu', 'cuda_arch={cuda_arch}']
+
   nvshmem:
     require:
     - spec: '+cuda cuda_arch={cuda_arch} +nccl +ucx +mpi'