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LLNL · Jan 15, 2025 · 76cd002 · 76cd002
1 parent e5461b0
commit 76cd002
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Showing 3 changed files with 6 additions and 4 deletions.
diff --git a/legacy/experiments/salmon/openmp/ramble.yaml b/legacy/experiments/salmon/openmp/ramble.yaml
@@ -66,8 +66,8 @@ ramble:
   software:
     packages:
       salmon-tddft:
-        pkg_spec: [email protected].2
-        compiler: default-compiler
+        pkg_spec: [email protected].0
+        compiler: compiler-gfortran
       cmake:
         pkg_spec: cmake
         compiler: default-compiler

diff --git a/legacy/systems/LLNL-Dane-DELL-sapphirerapids-OmniPath/software.yaml b/legacy/systems/LLNL-Dane-DELL-sapphirerapids-OmniPath/software.yaml
@@ -25,3 +25,5 @@ software:
       pkg_spec: [email protected]
     mpi-intel:
       pkg_spec: [email protected]
+    compiler-gfortran:
+      pkg_spec: [email protected]
diff --git a/repo/salmon-tddft/application.py b/repo/salmon-tddft/application.py
@@ -20,8 +20,8 @@ class SalmonTddft(SpackApplication):
 
     executable('link-restart', 'ln -s -T {restart_data} restart', use_mpi=False)
 
-    executable('execute', '-stdin {input_data} ' +
-               'salmon' , use_mpi=True)
+    executable('execute', 'salmon ' +
+               '{input_data}' , use_mpi=True)
 
     input_file('salmon-v2_gs', url='http://salmon-tddft.jp/download/SALMON-v.2.2.0.tar.gz',
                md5='d71436df3a1ad507f665abb8453eee15',