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https://github.com/TREX-CoE/trexio.git
synced 2024-08-24 14:11:44 +02:00
Adapt the tests
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0bbe16efce
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@ -35,7 +35,7 @@ def test_void():
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def test_orbital_list():
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"""Convert one determinant into a list of orbitals."""
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orb_list_up, orb_list_dn = trexio.to_orbital_list_up_dn(int64_num, det_test)
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assert orb_list_up[0] == 0
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assert orb_list_up[0] == 0
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assert orb_list_dn[0] == 1
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@ -64,7 +64,7 @@ class TestIO:
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self.filename = filename
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if not mode:
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mode = self.mode
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else:
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else:
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self.mode = mode
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if not back_end:
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back_end = self.back_end
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@ -73,7 +73,7 @@ class TestIO:
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self.test_file = trexio.File(filename, mode, back_end)
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assert self.test_file.exists
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def test_close(self):
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"""Close the file."""
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@ -82,7 +82,7 @@ class TestIO:
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self.test_file.close()
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assert not self.test_file.isOpen
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def test_errors(self):
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"""Test some exceptions based on trexio.Error class."""
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self.open(filename='unsafe_' + self.filename, mode='w', back_end=self.back_end)
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@ -103,7 +103,7 @@ class TestIO:
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trexio.write_nucleus_num(self.test_file, nucleus_num)
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assert trexio.has_nucleus_num(self.test_file)
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def test_str(self):
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"""Write a string."""
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self.open()
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@ -133,7 +133,7 @@ class TestIO:
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"""Write array of coordinates."""
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self.open()
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if not trexio.has_nucleus_num(self.test_file):
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self.test_num()
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self.test_num()
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trexio.write_nucleus_coord(self.test_file, nucleus_coord)
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assert trexio.has_nucleus_coord(self.test_file)
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@ -192,11 +192,21 @@ class TestIO:
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self.test_array_1D()
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self.test_array_2D()
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assert trexio.has_nucleus(self.test_file)
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trexio.delete_nucleus(self.test_file)
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assert not trexio.has_nucleus_num(self.test_file)
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assert not trexio.has_nucleus_charge(self.test_file)
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assert not trexio.has_nucleus_coord(self.test_file)
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assert not trexio.has_nucleus(self.test_file)
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def test_has_group(self):
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"""Check existense of a group."""
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self.open()
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assert trexio.has_nucleus(self.test_file)
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assert not trexio.has_rdm(self.test_file)
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def test_context_manager(self):
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@ -315,6 +325,6 @@ class TestIO:
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def test_str_read(self):
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"""Read a string."""
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self.open(mode='r')
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self.open(mode='r')
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point_group_r = trexio.read_nucleus_point_group(self.test_file)
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assert point_group_r == point_group
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@ -27,7 +27,7 @@ static int test_write_dset (const char* file_name, const back_end_t backend) {
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// write numerical attribute in an empty file
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rc = trexio_write_basis_shell_num(file, num);
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assert (rc == TREXIO_SUCCESS);
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// write numerical (integer) dataset in a file
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rc = trexio_write_basis_nucleus_index(file, nucl_index);
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assert (rc == TREXIO_SUCCESS);
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@ -51,10 +51,18 @@ static int test_has_dset (const char* file_name, const back_end_t backend) {
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/*================= START OF TEST ==================*/
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// open file
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// open file
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file = trexio_open(file_name, 'r', backend, &rc);
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assert (file != NULL);
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// check that the group exists
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rc = trexio_has_basis(file);
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assert(rc==TREXIO_SUCCESS);
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// check that the group does not exist
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rc = trexio_has_mo(file);
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assert(rc==TREXIO_HAS_NOT);
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// check that the previously written dataset exists
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rc = trexio_has_basis_nucleus_index(file);
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assert (rc == TREXIO_SUCCESS);
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@ -130,5 +138,3 @@ int main(void) {
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return 0;
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}
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@ -27,7 +27,7 @@ static int test_write_dset (const char* file_name, const back_end_t backend) {
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// write numerical attribute in an empty file
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rc = trexio_write_basis_shell_num(file, num);
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assert (rc == TREXIO_SUCCESS);
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// write numerical (integer) dataset in a file
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rc = trexio_write_basis_nucleus_index(file, nucl_index);
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assert (rc == TREXIO_SUCCESS);
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@ -51,10 +51,18 @@ static int test_has_dset (const char* file_name, const back_end_t backend) {
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/*================= START OF TEST ==================*/
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// open file
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// open file
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file = trexio_open(file_name, 'r', backend, &rc);
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assert (file != NULL);
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// check that the group exists
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rc = trexio_has_basis(file);
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assert(rc==TREXIO_SUCCESS);
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// check that the group does not exist
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rc = trexio_has_mo(file);
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assert(rc==TREXIO_HAS_NOT);
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// check that the previously written dataset exists
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rc = trexio_has_basis_nucleus_index(file);
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assert (rc == TREXIO_SUCCESS);
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@ -130,5 +138,3 @@ int main(void) {
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return 0;
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}
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@ -86,6 +86,14 @@ static int test_has_dset_sparse (const char* file_name, const back_end_t backend
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assert (file != NULL);
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assert (rc == TREXIO_SUCCESS);
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// check that the group exists
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rc = trexio_has_mo_2e_int(file);
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assert(rc==TREXIO_SUCCESS);
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// check that the group does not exist
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rc = trexio_has_rdm(file);
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assert(rc==TREXIO_HAS_NOT);
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// first check that mo_2e_int_eri_lr (we only write non-lr component in this unit test)
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rc = trexio_has_mo_2e_int_eri_lr(file);
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assert(rc==TREXIO_HAS_NOT);
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@ -147,7 +155,7 @@ static int test_read_dset_sparse (const char* file_name, const back_end_t backen
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assert(index_read[4*offset_data_read] == 4 * (int32_t) (offset_file_read-offset));
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// now attempt to read so that one encounters end of file during reading (i.e. offset_file_read + chunk_read > size_max)
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offset_file_read = 97;
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offset_file_read = 97L;
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offset_data_read = 1;
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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
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@ -159,11 +167,6 @@ static int test_read_dset_sparse (const char* file_name, const back_end_t backen
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assert(chunk_read == eof_read_size_check);
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assert(index_read[4*size_r-1] == 0);
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assert(index_read[4*offset_data_read] == 4 * (int32_t) (offset_file_read-offset));
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/*
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for(int i=0; i<size_r; ++i){
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printf("%d %lf\n", index_read[4*i], value_read[i]);
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}
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*/
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// close current session
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rc = trexio_close(file);
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@ -86,6 +86,14 @@ static int test_has_dset_sparse (const char* file_name, const back_end_t backend
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assert (file != NULL);
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assert (rc == TREXIO_SUCCESS);
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// check that the group exists
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rc = trexio_has_mo_2e_int(file);
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assert(rc==TREXIO_SUCCESS);
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// check that the group does not exist
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rc = trexio_has_rdm(file);
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assert(rc==TREXIO_HAS_NOT);
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// first check that mo_2e_int_eri_lr (we only write non-lr component in this unit test)
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rc = trexio_has_mo_2e_int_eri_lr(file);
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assert(rc==TREXIO_HAS_NOT);
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@ -143,6 +143,12 @@ subroutine test_write(file_name, back_end)
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rc = trexio_has_determinant_list(trex_file)
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call trexio_assert(rc, TREXIO_HAS_NOT, 'SUCCESS HAS NOT 4')
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rc = trexio_has_nucleus(trex_file)
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call trexio_assert(rc, TREXIO_HAS_NOT, 'SUCCESS HAS NOT 5')
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rc = trexio_has_ao_2e_int(trex_file)
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call trexio_assert(rc, TREXIO_HAS_NOT, 'SUCCESS HAS NOT 6')
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rc = trexio_write_nucleus_num(trex_file, nucleus_num)
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call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE NUM')
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@ -207,6 +213,12 @@ subroutine test_write(file_name, back_end)
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rc = trexio_has_determinant_list(trex_file)
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call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS HAS 4')
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rc = trexio_has_nucleus(trex_file)
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call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS HAS 5')
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rc = trexio_has_ao_2e_int(trex_file)
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call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS HAS 6')
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rc = trexio_close(trex_file)
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call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS CLOSE')
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