Fix: add exit 1 for shell UTs

source/module_base/test_parallel/blacs_connector_test.sh

@@ -10,6 +10,11 @@ do
     fi
     echo "TEST in parallel, nprocs=$i"
     mpirun -np $i ./blacs_connector
+    if [[ $? -ne 0 ]]; then
+        echo -e "\e[1;33m [  FAILED  ] \e[0m"\
+			"execute UT with $i cores error."
+        exit 1
+    fi
     break    
 done
 

source/module_base/test_parallel/parallel_2d_test.sh

@@ -9,4 +9,9 @@ for i in 2 3 4; do
     fi
     echo "TEST in parallel, nprocs=$i"
     mpirun -np $i ./parallel_2d_test
+    if [[ $? -ne 0 ]]; then
+        echo -e "\e[1;33m [  FAILED  ] \e[0m"\
+			"execute UT with $i cores error."
+        exit 1
+    fi
 done

source/module_base/test_parallel/parallel_common_test.sh

@@ -9,5 +9,10 @@ for i in 3;do
     fi
     echo "TEST in parallel, nprocs=$i"
     mpirun -np $i ./base_ParaCommon
+    if [[ $? -ne 0 ]]; then
+        echo -e "\e[1;33m [  FAILED  ] \e[0m"\
+			"execute UT with $i cores error."
+        exit 1
+    fi
     break    
 done

source/module_base/test_parallel/parallel_global_test.sh

@@ -9,5 +9,10 @@ for i in 4;do
     fi
     echo "TEST in parallel, nprocs=$i"
     mpirun -np $i ./base_ParaGlobal
+    if [[ $? -ne 0 ]]; then
+        echo -e "\e[1;33m [  FAILED  ] \e[0m"\
+			"execute UT with $i cores error."
+        exit 1
+    fi
     break    
 done

source/module_base/test_parallel/parallel_reduce_test.cpp

@@ -240,6 +240,7 @@ TEST_F(ParaReduce, GatherIntAll)
         /// printf("post rank %d array[%d] = %d, min = %d \n",
         ///	my_rank,i,array[i],min_number);
     }
+    delete[] array;
 }
 
 TEST_F(ParaReduce, GatherDoubleAll)
@@ -266,6 +267,7 @@ TEST_F(ParaReduce, GatherDoubleAll)
         /// printf("post rank %d array[%d] = %f, min = %f, max = %f \n",
         ///	my_rank,i,array[i],min_number,max_number);
     }
+    delete[] array;
 }
 
 TEST_F(ParaReduce, ReduceIntDiag)
@@ -306,6 +308,7 @@ TEST_F(ParaReduce, ReduceIntDiag)
         ///	my_rank,mpiContext.dsize,diag_sum_first, diag_sum_second);
         EXPECT_EQ(diag_sum_first, diag_sum_second);
         delete[] rand_array;
+        delete[] swap;
         MPI_Comm_free(&DIAG_WORLD);
     }
 }
@@ -595,7 +598,7 @@ TEST_F(ParaReduce, GatherDoublePool)
             /// printf("post rank %d, pool rank %d, array[%d] = %f, min = %f, max = %f \n",
             ///  my_rank,mpiContext.rank_in_pool,i,array[i],min_number,max_number);
         }
-
+        delete[] array;
         MPI_Comm_free(&POOL_WORLD);
     }
 }

source/module_base/test_parallel/parallel_reduce_test.sh

@@ -9,5 +9,10 @@ for i in 4;do
     fi
     echo "TEST in parallel, nprocs=$i"
     mpirun -np $i ./base_ParaReduce
+    if [[ $? -ne 0 ]]; then
+        echo -e "\e[1;33m [  FAILED  ] \e[0m"\
+			"execute UT with $i cores error."
+        exit 1
+    fi
     break    
 done

source/module_basis/module_ao/test/parallel_orbitals_test.sh

@@ -9,4 +9,9 @@ for i in 2 3 4; do
     fi
     echo "TEST in parallel, nprocs=$i"
     mpirun -np $i ./parallel_orbitals_test
+    if [[ $? -ne 0 ]]; then
+        echo -e "\e[1;33m [  FAILED  ] \e[0m"\
+			"execute UT with $i cores error."
+        exit 1
+    fi
 done

source/module_cell/test/atom_spec_test.cpp

@@ -146,12 +146,15 @@ TEST_F(AtomSpecTest, BcastAtom)
 		atom.mass = 12.0;
 		atom.tau.resize(atom.na);
 		atom.taud.resize(atom.na);
+		atom.dis.resize(atom.na);
 		atom.vel.resize(atom.na);
 		atom.mag.resize(atom.na);
 		atom.angle1.resize(atom.na);
 		atom.angle2.resize(atom.na);
 		atom.m_loc_.resize(atom.na);
 		atom.mbl.resize(atom.na);
+		atom.lambda.resize(atom.na);
+		atom.constrain.resize(atom.na);
 		atom.tau[0].x = 0.2;
 		atom.tau[0].y = 0.2;
 		atom.tau[0].z = 0.2;

source/module_cell/test/bcast_atom_pseudo_test.sh

@@ -9,5 +9,10 @@ for i in 4;do
     fi
     echo "TEST in parallel, nprocs=$i"
     mpirun -np $i ./cell_atom_pseudo
+    if [[ $? -ne 0 ]]; then
+        echo -e "\e[1;33m [  FAILED  ] \e[0m"\
+			"execute UT with $i cores error."
+        exit 1
+    fi
     break    
 done

source/module_cell/test/bcast_atom_spec_test.sh

@@ -9,5 +9,10 @@ for i in 4;do
     fi
     echo "TEST in parallel, nprocs=$i"
     mpirun -np $i ./cell_atom_spec
+    if [[ $? -ne 0 ]]; then
+        echo -e "\e[1;33m [  FAILED  ] \e[0m"\
+			"execute UT with $i cores error."
+        exit 1
+    fi
     break    
 done

source/module_cell/test/klist_test_para.sh

@@ -9,5 +9,10 @@ for i in 4;do
     fi
     echo "TEST in parallel, nprocs=$i"
     mpirun -np $i ./cell_klist_test_para1
+    if [[ $? -ne 0 ]]; then
+        echo -e "\e[1;33m [  FAILED  ] \e[0m"\
+			"execute UT with $i cores error."
+        exit 1
+    fi
     break    
 done

source/module_cell/test/prepare_unitcell.h

@@ -150,6 +150,8 @@ class UcellTestPrepare
 			ucell->atoms[it].angle2.resize(ucell->atoms[it].na);
 			ucell->atoms[it].m_loc_.resize(ucell->atoms[it].na);
 			ucell->atoms[it].mbl.resize(ucell->atoms[it].na);
+			ucell->atoms[it].lambda.resize(ucell->atoms[it].na);
+			ucell->atoms[it].constrain.resize(ucell->atoms[it].na);
 			ucell->atoms[it].mass = ucell->atom_mass[it]; // mass set here
 			for(int ia=0; ia<ucell->atoms[it].na; ++ia)
 			{

source/module_cell/test/unitcell_test_parallel.sh

@@ -9,5 +9,10 @@ for i in 4;do
     fi
     echo "TEST in parallel, nprocs=$i"
     mpirun -np $i ./cell_unitcell_test_para
+    if [[ $? -ne 0 ]]; then
+        echo -e "\e[1;33m [  FAILED  ] \e[0m"\
+			"execute UT with $i cores error."
+        exit 1
+    fi
     break    
 done

source/module_cell/test_pw/unitcell_test_pw_para.sh

@@ -9,5 +9,10 @@ for i in 4;do
     fi
     echo "TEST in parallel, nprocs=$i"
     mpirun -np $i ./cell_unitcell_test_pw
+    if [[ $? -ne 0 ]]; then
+        echo -e "\e[1;33m [  FAILED  ] \e[0m"\
+			"execute UT with $i cores error."
+        exit 1
+    fi
     break    
 done

source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/test/parallel_operator_tests.sh

@@ -9,8 +9,18 @@ for i in 2 3 4; do
     fi
     echo "TEST in parallel, nprocs=$i"
     mpirun -np $i ./operator_overlap_cd_test
+    e1=$?
     mpirun -np $i ./operator_overlap_test
+    e2=$?
     mpirun -np $i ./operator_ekinetic_test
+    e3=$?
     mpirun -np $i ./operator_nonlocal_test
+    e4=$?
     mpirun -np $i ./operator_T_NL_cd_test
+    e5=$?
+    if [[ $e1 -ne 0 || $e2 -ne 0 || $e3 -ne 0 || $e4 -ne 0 || $e5 -ne 0 ]]; then
+        echo -e "\e[1;33m [  FAILED  ] \e[0m"\
+			"execute UT with $i cores error."
+        exit 1
+    fi
 done

source/module_hamilt_lcao/module_hcontainer/test/parallel_hcontainer_tests.sh

@@ -9,4 +9,9 @@ for i in 2 3 4; do
     fi
     echo "TEST in parallel, nprocs=$i"
     mpirun -np $i ./hcontainer_transfer_test
+    if [[ $? -ne 0 ]]; then
+        echo -e "\e[1;33m [  FAILED  ] \e[0m"\
+			"execute UT with $i cores error."
+        exit 1
+    fi
 done

source/module_hsolver/test/diago_cg_float_test.cpp

@@ -109,8 +109,6 @@ class DiagoCGPrepare
         int ik = 1;
 	    hamilt::Hamilt<std::complex<float>>* ha;
 	    ha =new hamilt::HamiltPW<std::complex<float>>(nullptr, nullptr, nullptr, nullptr,nullptr);
-	    int* ngk = new int [1];
-	    //psi::Psi<std::complex<float>> psi(ngk,ik,nband,npw);
 	    psi::Psi<std::complex<float>> psi;
 	    psi.resize(ik,nband,npw);
 	    //psi.fix_k(0);

source/module_hsolver/test/diago_cg_parallel_test.sh

@@ -9,8 +9,10 @@ for i in 6 3 2;do
     fi
     echo "TEST DIAGO CG in parallel, nprocs=$i"
     OMP_NUM_THREADS=1 mpirun -np $i ./HSolver_cg
+    e1=$?
     OMP_NUM_THREADS=1 mpirun -np $i ./HSolver_cg_float
-    if [[ $? != 0 ]];then
+    e2=$?
+    if [[ e1 -ne 0 || e2 -ne 0 ]];then
         echo -e "\e[1;33m [  FAILED  ] \e[0m"\
 			"execute UT with $i cores error."
         exit 1

source/module_hsolver/test/diago_cg_test.cpp

@@ -105,8 +105,6 @@ class DiagoCGPrepare
         int ik = 1;
 	    hamilt::Hamilt<std::complex<double>>* ha;
 	    ha =new hamilt::HamiltPW<std::complex<double>>(nullptr, nullptr, nullptr, nullptr,nullptr);
-	    int* ngk = new int [1];
-	    //psi::Psi<std::complex<double>> psi(ngk,ik,nband,npw);
 	    psi::Psi<std::complex<double>> psi;
 	    psi.resize(ik,nband,npw);
 	    //psi.fix_k(0);

source/module_hsolver/test/diago_david_parallel_test.sh

@@ -9,8 +9,10 @@ for i in 6 3 2;do
     fi
     echo "TEST DIAGO davidson in parallel, nprocs=$i"
     OMP_NUM_THREADS=1 mpirun -np $i ./HSolver_dav
+    e1=$?
     OMP_NUM_THREADS=1 mpirun -np $i ./HSolver_dav_float
-    if [[ $? != 0 ]];then
+    e2=$?
+    if [[ e1 -ne 0 || e2 -ne 0 ]];then
         echo -e "\e[1;33m [  FAILED  ] \e[0m"\
 			"execute UT with $i cores error."
         exit 1

source/module_hsolver/test/parallel_k2d_test.cpp

@@ -119,6 +119,7 @@ TEST_P(ParallelK2DTest, DividePools) {
         EXPECT_EQ(k2d.get_p2D_pool()->get_col_size(), 5);
         k2d.set_kpar(10);
         EXPECT_EQ(k2d.get_kpar(), 10);
+        k2d.unset_para_env();
     }
     //delete k2d.Pkpoints;
     //delete k2d.get_p2D_pool();

source/module_hsolver/test/parallel_k2d_test.sh

@@ -9,5 +9,10 @@ for i in 8;do
     fi
     echo "TEST in parallel, nprocs=$i"
     mpirun -np $i ./hsolver_parak2d_test
+    if [[ $? -ne 0 ]]; then
+        echo -e "\e[1;33m [  FAILED  ] \e[0m"\
+			"execute UT with $i cores error."
+        exit 1
+    fi
     break    
 done

source/module_io/test/write_wfc_nao_para.sh

@@ -9,5 +9,10 @@ for i in 4;do
     fi
     echo "TEST in parallel, nprocs=$i"
     mpirun -np $i ./io_write_wfc_nao
+    if [[ $? -ne 0 ]]; then
+        echo -e "\e[1;33m [  FAILED  ] \e[0m"\
+			"execute UT with $i cores error."
+        exit 1
+    fi
     break    
 done