minor changes

LLNL · Jan 24, 2025 · e699f4d · e699f4d
1 parent 6e0113b
commit e699f4d
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Showing 3 changed files with 3 additions and 3 deletions.
diff --git a/tests/PinnedH2O_3DOF/job.online_test1 b/tests/PinnedH2O_3DOF/job.online_test1
@@ -16,7 +16,7 @@ setenv LD_LIBRARY_PATH ${maindir}/build_quartz/libROM/build/lib:$LD_LIBRARY_PATH
 
 set exe     = testPinnedH2O_3DOF
 
-#cp $maindir/build_quartz/tests/$exe .
+cp $maindir/build_quartz/tests/$exe .
 
 set cfg_online = mgmol_online_test1.cfg
 

diff --git a/tests/PinnedH2O_3DOF/job.online_test2 b/tests/PinnedH2O_3DOF/job.online_test2
@@ -16,7 +16,7 @@ setenv LD_LIBRARY_PATH ${maindir}/build_quartz/libROM/build/lib:$LD_LIBRARY_PATH
 
 set exe     = testPinnedH2O_3DOF
 
-#cp $maindir/build_quartz/tests/$exe .
+cp $maindir/build_quartz/tests/$exe .
 
 set cfg_online = mgmol_online_test2.cfg
 
@@ -26,6 +26,5 @@ ln -s -f $maindir/potentials/pseudo.H_ONCV_PBE_SG15 .
 source $maindir/scripts/modules.quartz
 
 srun -p pdebug -n $ncpus $exe -c $cfg_online -i coords_1.00_1.00_0.0.in
-#python3 test.py srun -p pdebug -n $ncpus $exe $cfg_online coords_1.00_1.00_0.0.in .
 
 date
diff --git a/tests/PinnedH2O_3DOF/testPinnedH2O_3DOF.cc b/tests/PinnedH2O_3DOF/testPinnedH2O_3DOF.cc
@@ -150,6 +150,7 @@ int main(int argc, char** argv)
 
         orbitals.set(ct.getROMOptions().basis_file, ct.numst); 
         orbitals.orthonormalizeLoewdin();
+        orbitals.setDataWithGhosts(true);
 
         // set the iterative index to 1 to differentiate it from first instance
         // in MGmol initial() function. This is not very clean and could be