From 6268d796f30d2fec53aef7ea8522a3a79bd176dd Mon Sep 17 00:00:00 2001
From: Daniel J <daniel.jana@epfl.ch>
Date: Fri, 14 Feb 2025 09:16:55 +0100
Subject: [PATCH] make namd interface=tcl generic
---
stacks/pinot-noir/packages_acc_cuda.yaml | 2 +-
stacks/pinot-noir/packages_stack.yaml | 3 +++
2 files changed, 4 insertions(+), 1 deletion(-)
diff --git a/stacks/pinot-noir/packages_acc_cuda.yaml b/stacks/pinot-noir/packages_acc_cuda.yaml
index 173f602..f4eccc4 100644
--- a/stacks/pinot-noir/packages_acc_cuda.yaml
+++ b/stacks/pinot-noir/packages_acc_cuda.yaml
@@ -49,7 +49,7 @@ packages:
require: ['+cuda', 'cuda_arch={cuda_arch}']
namd:
- require: ['+cuda', '+single_node_gpu', 'cuda_arch={cuda_arch}', 'interface=tcl']
+ require: ['+cuda', '+single_node_gpu', 'cuda_arch={cuda_arch}']
nvshmem:
require:
diff --git a/stacks/pinot-noir/packages_stack.yaml b/stacks/pinot-noir/packages_stack.yaml
index 4074487..e59f8dc 100644
--- a/stacks/pinot-noir/packages_stack.yaml
+++ b/stacks/pinot-noir/packages_stack.yaml
@@ -234,6 +234,9 @@ packages:
mumps:
require: ['+openmp', '+metis', '+parmetis']
+ namd:
+ require: ['interface=tcl']
+
netcdf-c:
prefer: ['+mpi']
--
GitLab