fix bug in the unittest

Author: A-006

.gitignore

@@ -22,7 +22,4 @@ time.json
 *.pyc
 __pycache__
 abacus.json
-*.npy
-*.sh
-*.py
-*.txt
+*.npy

source/module_cell/test/unitcell_test.cpp

@@ -928,7 +928,7 @@ TEST_F(UcellTest, PrintSTRU)
      *
      */
     unitcell::print_stru_file(*ucell,ucell->atoms,ucell->latvec,
-                            fn, 1, false, false, false, false, false, 0);
+                            fn, 2, true, true, false, false, false, 0);
     ifs.open("C1H2_STRU");
     str = {(std::istreambuf_iterator<char>(ifs)), std::istreambuf_iterator<char>()};
     EXPECT_THAT(str, testing::HasSubstr("ATOMIC_SPECIES"));
@@ -970,7 +970,7 @@ TEST_F(UcellTest, PrintSTRU)
     ucell->atom_mulliken
         = {{-1, 0.5}, {-1, 0.4}, {-1, 0.3}}; // first index is iat, the second is components, starts seems from 1
     unitcell::print_stru_file(*ucell,ucell->atoms,ucell->latvec,
-                            fn, 1, false, false, false, false, false, 0);
+                            fn, 2, true, false, true, true, true, 0);
     ifs.open("C1H2_STRU");
     str = {(std::istreambuf_iterator<char>(ifs)), std::istreambuf_iterator<char>()};
     EXPECT_THAT(str, testing::HasSubstr("ATOMIC_SPECIES"));

source/module_relax/relax_new/test/relax_test.cpp

@@ -270,10 +270,13 @@ class Test_RELAX : public testing::Test
             for(int i=0;i<ntype;i++)
             {
                 int na = ucell.atoms[i].na;
+                ucell.atoms[i].label="test";
                 ucell.atoms[i].mbl.resize(na);
                 ucell.atoms[i].taud.resize(na);
                 ucell.atoms[i].tau.resize(na);
                 ucell.atoms[i].dis.resize(na);
+                ucell.atoms[i].mag.resize(na);
+                ucell.atoms[i].vel.resize(na);
                 for (int j=0;j<na;j++)
                 {
                     ucell.atoms[i].mbl[j] = {1,1,1};