new default backend command for Molpro on Windows

molpro · Feb 15, 2024 · e6de803 · e6de803
1 parent 13fdb14
commit e6de803
Showing 1 changed file with 2 additions and 1 deletion.
diff --git a/src/sjef/sjef-customization.cpp b/src/sjef/sjef-customization.cpp
@@ -84,7 +84,8 @@ void sjef::Project::custom_run_preface() {
 sjef::Backend sjef::Project::default_backend() {
   if (m_project_suffix == "molpro") {
 #ifdef WIN32
-    auto command = std::string{"'C:/Program Files/Molpro/bin/program_molpro'"};
+//    auto command = std::string{"'C:/Program Files/Molpro/bin/program_molpro'"};
+    auto command = std::string{"mpiexec {-n %n:1!MPI size} {-M %M!Total memory} {-m %m!Process memory} {-G %G!GA memory} program_molpro"};
 #else
     auto command = std::string{"molpro"};
 #endif