Adapt the tests

python/test/test_api.py

@@ -35,7 +35,7 @@ def test_void():
 def test_orbital_list():
     """Convert one determinant into a list of orbitals."""
     orb_list_up, orb_list_dn = trexio.to_orbital_list_up_dn(int64_num, det_test)
-    assert orb_list_up[0] == 0 
+    assert orb_list_up[0] == 0
     assert orb_list_dn[0] == 1
 
 
@@ -64,7 +64,7 @@ class TestIO:
             self.filename = filename
         if not mode:
             mode = self.mode
-        else: 
+        else:
             self.mode = mode
         if not back_end:
             back_end = self.back_end
@@ -73,7 +73,7 @@ class TestIO:
 
         self.test_file = trexio.File(filename, mode, back_end)
         assert self.test_file.exists
-    
+
 
     def test_close(self):
         """Close the file."""
@@ -82,7 +82,7 @@ class TestIO:
             self.test_file.close()
         assert not self.test_file.isOpen
 
-    
+
     def test_errors(self):
         """Test some exceptions based on trexio.Error class."""
         self.open(filename='unsafe_' + self.filename, mode='w', back_end=self.back_end)
@@ -103,7 +103,7 @@ class TestIO:
         trexio.write_nucleus_num(self.test_file, nucleus_num)
         assert trexio.has_nucleus_num(self.test_file)
 
-    
+
     def test_str(self):
         """Write a string."""
         self.open()
@@ -133,7 +133,7 @@ class TestIO:
         """Write array of coordinates."""
         self.open()
         if not trexio.has_nucleus_num(self.test_file):
-            self.test_num()        
+            self.test_num()
         trexio.write_nucleus_coord(self.test_file, nucleus_coord)
         assert trexio.has_nucleus_coord(self.test_file)
 
@@ -192,11 +192,21 @@ class TestIO:
         self.test_array_1D()
         self.test_array_2D()
 
+        assert trexio.has_nucleus(self.test_file)
+
         trexio.delete_nucleus(self.test_file)
 
         assert not trexio.has_nucleus_num(self.test_file)
         assert not trexio.has_nucleus_charge(self.test_file)
         assert not trexio.has_nucleus_coord(self.test_file)
+        assert not trexio.has_nucleus(self.test_file)
+
+
+    def test_has_group(self):
+        """Check existense of a group."""
+        self.open()
+        assert trexio.has_nucleus(self.test_file)
+        assert not trexio.has_rdm(self.test_file)
 
 
     def test_context_manager(self):
@@ -315,6 +325,6 @@ class TestIO:
 
     def test_str_read(self):
         """Read a string."""
-        self.open(mode='r')  
+        self.open(mode='r')
         point_group_r = trexio.read_nucleus_point_group(self.test_file)
         assert point_group_r == point_group

tests/io_dset_int_hdf5.c

@@ -27,7 +27,7 @@ static int test_write_dset (const char* file_name, const back_end_t backend) {
   // write numerical attribute in an empty file
   rc = trexio_write_basis_shell_num(file, num);
   assert (rc == TREXIO_SUCCESS);
-  
+
   // write numerical (integer) dataset in a file
   rc = trexio_write_basis_nucleus_index(file, nucl_index);
   assert (rc == TREXIO_SUCCESS);
@@ -51,10 +51,18 @@ static int test_has_dset (const char* file_name, const back_end_t backend) {
 
 /*================= START OF TEST ==================*/
 
-  // open file 
+  // open file
   file = trexio_open(file_name, 'r', backend, &rc);
   assert (file != NULL);
 
+  // check that the group exists
+  rc = trexio_has_basis(file);
+  assert(rc==TREXIO_SUCCESS);
+
+  // check that the group does not exist
+  rc = trexio_has_mo(file);
+  assert(rc==TREXIO_HAS_NOT);
+
   // check that the previously written dataset exists
   rc = trexio_has_basis_nucleus_index(file);
   assert (rc == TREXIO_SUCCESS);
@@ -130,5 +138,3 @@ int main(void) {
 
   return 0;
 }
-
-

tests/io_dset_int_text.c

@@ -27,7 +27,7 @@ static int test_write_dset (const char* file_name, const back_end_t backend) {
   // write numerical attribute in an empty file
   rc = trexio_write_basis_shell_num(file, num);
   assert (rc == TREXIO_SUCCESS);
-  
+
   // write numerical (integer) dataset in a file
   rc = trexio_write_basis_nucleus_index(file, nucl_index);
   assert (rc == TREXIO_SUCCESS);
@@ -51,10 +51,18 @@ static int test_has_dset (const char* file_name, const back_end_t backend) {
 
 /*================= START OF TEST ==================*/
 
-  // open file 
+  // open file
   file = trexio_open(file_name, 'r', backend, &rc);
   assert (file != NULL);
 
+  // check that the group exists
+  rc = trexio_has_basis(file);
+  assert(rc==TREXIO_SUCCESS);
+
+  // check that the group does not exist
+  rc = trexio_has_mo(file);
+  assert(rc==TREXIO_HAS_NOT);
+
   // check that the previously written dataset exists
   rc = trexio_has_basis_nucleus_index(file);
   assert (rc == TREXIO_SUCCESS);
@@ -130,5 +138,3 @@ int main(void) {
 
   return 0;
 }
-
-

tests/io_dset_sparse_hdf5.c

@@ -86,6 +86,14 @@ static int test_has_dset_sparse (const char* file_name, const back_end_t backend
   assert (file != NULL);
   assert (rc == TREXIO_SUCCESS);
 
+  // check that the group exists
+  rc = trexio_has_mo_2e_int(file);
+  assert(rc==TREXIO_SUCCESS);
+
+  // check that the group does not exist
+  rc = trexio_has_rdm(file);
+  assert(rc==TREXIO_HAS_NOT);
+
   // first check that mo_2e_int_eri_lr (we only write non-lr component in this unit test)
   rc = trexio_has_mo_2e_int_eri_lr(file);
   assert(rc==TREXIO_HAS_NOT);
@@ -147,7 +155,7 @@ static int test_read_dset_sparse (const char* file_name, const back_end_t backen
   assert(index_read[4*offset_data_read] == 4 * (int32_t) (offset_file_read-offset));
 
   // now attempt to read so that one encounters end of file during reading (i.e. offset_file_read + chunk_read > size_max)
-  offset_file_read = 97;
+  offset_file_read = 97L;
   offset_data_read = 1;
   int64_t eof_read_size_check = SIZE - offset_file_read; // if offset_file_read=97 => only 3 integrals will be read out of total of 100
 
@@ -159,11 +167,6 @@ static int test_read_dset_sparse (const char* file_name, const back_end_t backen
   assert(chunk_read == eof_read_size_check);
   assert(index_read[4*size_r-1] == 0);
   assert(index_read[4*offset_data_read] == 4 * (int32_t) (offset_file_read-offset));
-  /*
-  for(int i=0; i<size_r; ++i){
-    printf("%d %lf\n", index_read[4*i], value_read[i]);
-  }
-  */
 
   // close current session
   rc = trexio_close(file);

tests/io_dset_sparse_text.c

@@ -86,6 +86,14 @@ static int test_has_dset_sparse (const char* file_name, const back_end_t backend
   assert (file != NULL);
   assert (rc == TREXIO_SUCCESS);
 
+  // check that the group exists
+  rc = trexio_has_mo_2e_int(file);
+  assert(rc==TREXIO_SUCCESS);
+
+  // check that the group does not exist
+  rc = trexio_has_rdm(file);
+  assert(rc==TREXIO_HAS_NOT);
+
   // first check that mo_2e_int_eri_lr (we only write non-lr component in this unit test)
   rc = trexio_has_mo_2e_int_eri_lr(file);
   assert(rc==TREXIO_HAS_NOT);

tests/test_f.f90

@@ -143,6 +143,12 @@ subroutine test_write(file_name, back_end)
   rc = trexio_has_determinant_list(trex_file)
   call trexio_assert(rc, TREXIO_HAS_NOT, 'SUCCESS HAS NOT 4')
 
+  rc = trexio_has_nucleus(trex_file)
+  call trexio_assert(rc, TREXIO_HAS_NOT, 'SUCCESS HAS NOT 5')
+
+  rc = trexio_has_ao_2e_int(trex_file)
+  call trexio_assert(rc, TREXIO_HAS_NOT, 'SUCCESS HAS NOT 6')
+
   rc = trexio_write_nucleus_num(trex_file, nucleus_num)
   call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE NUM')
 
@@ -207,6 +213,12 @@ subroutine test_write(file_name, back_end)
   rc = trexio_has_determinant_list(trex_file)
   call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS HAS 4')
 
+  rc = trexio_has_nucleus(trex_file)
+  call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS HAS 5')
+
+  rc = trexio_has_ao_2e_int(trex_file)
+  call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS HAS 6')
+
   rc = trexio_close(trex_file)
   call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS CLOSE')