mirror of
https://github.com/TREX-CoE/trexio.git
synced 2024-07-22 18:57:39 +02:00
267 lines
6.9 KiB
C
267 lines
6.9 KiB
C
#include "trexio.h"
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#include <assert.h>
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#include <stdio.h>
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#include <stdlib.h>
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#include <string.h>
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#define TEST_BACKEND TREXIO_HDF5
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#define TREXIO_FILE "test_over.h5"
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#define RM_COMMAND "rm -f -- " TREXIO_FILE
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static int test_write (const char* file_name, const back_end_t backend) {
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/* Try to write a full set of data (num+dset_num+str+dset_str) related to benzene molecule into the TREXIO file */
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trexio_t* file = NULL;
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trexio_exit_code rc;
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// parameters to be written
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int num = 12;
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double coord[36] = {
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0.00000000 , 1.39250319 , 0.00000000 ,
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-1.20594314 , 0.69625160 , 0.00000000 ,
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-1.20594314 , -0.69625160 , 0.00000000 ,
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0.00000000 , -1.39250319 , 0.00000000 ,
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1.20594314 , -0.69625160 , 0.00000000 ,
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1.20594314 , 0.69625160 , 0.00000000 ,
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-2.14171677 , 1.23652075 , 0.00000000 ,
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-2.14171677 , -1.23652075 , 0.00000000 ,
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0.00000000 , -2.47304151 , 0.00000000 ,
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2.14171677 , -1.23652075 , 0.00000000 ,
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2.14171677 , 1.23652075 , 0.00000000 ,
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0.00000000 , 2.47304151 , 0.00000000 ,
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};
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const char* sym = "D6h";
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const char* labels[] = {"C" ,
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"C" ,
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"C" ,
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"C" ,
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"C" ,
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"C" ,
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"H" ,
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"H" ,
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"H" ,
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"H" ,
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"H" ,
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"H" };
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/*================= START OF TEST ==================*/
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// open file in 'write' mode
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file = trexio_open(file_name, 'w', backend, &rc);
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assert (file != NULL);
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// write the data
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rc = trexio_write_nucleus_num(file, num);
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assert (rc == TREXIO_SUCCESS);
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rc = trexio_write_nucleus_coord(file, coord);
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assert (rc == TREXIO_SUCCESS);
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rc = trexio_write_nucleus_point_group(file, sym, 4);
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assert (rc == TREXIO_SUCCESS);
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rc = trexio_write_nucleus_label(file, labels, 2);
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assert (rc == TREXIO_SUCCESS);
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// close current session
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rc = trexio_close(file);
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assert (rc == TREXIO_SUCCESS);
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/*================= END OF TEST ==================*/
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return 0;
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}
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static int test_overwrite_unsafe (const char* file_name, const back_end_t backend) {
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/* Try to overwrite the data that already exists in the TREXIO file which is open in UNSAFE mode*/
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trexio_t* file = NULL;
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trexio_exit_code rc;
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// parameters to be written
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int num = 5;
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double coord[15] = {
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0.00000000 , 666.666 , 0.00000000 ,
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-1.20594314 , 0.69625160 , 0.00000000 ,
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-1.20594314 , -0.69625160 , 0.00000000 ,
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0.00000000 , -1.39250319 , 0.00000000 ,
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1.20594314 , -0.69625160 , 0.00000000
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};
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const char* sym = "Unknown";
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const char* labels[] = {"Ru" ,
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"U" ,
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"Cl" ,
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"Na" ,
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"H" };
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/*================= START OF TEST ==================*/
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// open file in 'write' mode
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file = trexio_open(file_name, 'u', backend, &rc);
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assert (file != NULL);
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// check that the previously written data cannot be overwritten
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rc = trexio_write_nucleus_num(file, num);
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assert (rc == TREXIO_SUCCESS);
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rc = trexio_write_nucleus_coord(file, coord);
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assert (rc == TREXIO_SUCCESS);
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rc = trexio_write_nucleus_point_group(file, sym, 16);
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assert (rc == TREXIO_SUCCESS);
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rc = trexio_write_nucleus_label(file, labels, 4);
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assert (rc == TREXIO_SUCCESS);
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// close current session
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rc = trexio_close(file);
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assert (rc == TREXIO_SUCCESS);
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/*================= END OF TEST ==================*/
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return 0;
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}
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static int test_overwrite_safe (const char* file_name, const back_end_t backend) {
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/* Try to overwrite the data that already exists in the TREXIO file which is open in SAFE mode*/
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trexio_t* file = NULL;
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trexio_exit_code rc;
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// parameters to be written
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int num = 24;
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double coord[3] = {
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0.00000000 , 666.666, 0.00000000 ,
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};
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const char* sym = "Unknown";
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const char* labels[] = {"Ru" ,
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"U" ,
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"Cl" ,
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"Na" ,
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"H" };
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/*================= START OF TEST ==================*/
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// open file in 'write' mode
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file = trexio_open(file_name, 'w', backend, &rc);
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assert (file != NULL);
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// check that the previously written data cannot be overwritten
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rc = trexio_write_nucleus_num(file, num);
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assert (rc == TREXIO_ATTR_ALREADY_EXISTS);
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rc = trexio_write_nucleus_coord(file, coord);
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assert (rc == TREXIO_DSET_ALREADY_EXISTS);
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rc = trexio_write_nucleus_point_group(file, sym, 16);
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assert (rc == TREXIO_ATTR_ALREADY_EXISTS);
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rc = trexio_write_nucleus_label(file, labels, 4);
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assert (rc == TREXIO_DSET_ALREADY_EXISTS);
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// close current session
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rc = trexio_close(file);
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assert (rc == TREXIO_SUCCESS);
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/*================= END OF TEST ==================*/
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return 0;
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}
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int test_read(const char* file_name, const back_end_t backend) {
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/*========= Test read ===========*/
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trexio_t* file = NULL;
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trexio_exit_code rc;
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int num;
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double* coord;
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char** label;
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char* point_group;
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/*================= START OF TEST ==================*/
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// open existing file on 'read' mode
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file = trexio_open(file_name, 'r', backend, &rc);
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assert (file != NULL);
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// read nucleus_num
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rc = trexio_read_nucleus_num(file,&num);
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assert (rc == TREXIO_SUCCESS);
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assert (num == 5);
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// read nucleus_coord
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coord = (double*) calloc(3*num, sizeof(double));
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rc = trexio_read_nucleus_coord(file,coord);
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assert (rc == TREXIO_SUCCESS);
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double x = coord[1] - 666.666;
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assert( x*x < 1.e-14);
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free(coord);
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// read nucleus_label
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label = (char**) malloc(num*sizeof(char*));
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for (int i=0; i<num; i++){
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label[i] = (char*) malloc(32*sizeof(char));
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}
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rc = trexio_read_nucleus_label(file, label, 2);
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assert (rc == TREXIO_SUCCESS);
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assert (strcmp(label[0], "Ru") == 0);
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assert (strcmp(label[3], "Na") == 0);
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for (int i=0; i<num; i++){
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free(label[i]);
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}
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free(label);
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point_group = (char*) malloc(32*sizeof(char));
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rc = trexio_read_nucleus_point_group(file, point_group, 10);
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assert (rc == TREXIO_SUCCESS);
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char * pch;
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pch = strtok(point_group, " ");
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assert (strcmp(pch, "Unknown") == 0);
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/* alternative test when 3 symbols are read from the file to point_group */
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/*rc = trexio_read_nucleus_point_group(file, point_group, 3);
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assert (rc == TREXIO_SUCCESS);
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assert (strcmp(point_group, "B3U") == 0 );*/
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free(point_group);
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// close current session
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rc = trexio_close(file);
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assert (rc == TREXIO_SUCCESS);
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/*================= END OF TEST =====================*/
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return 0;
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}
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int main(void) {
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/*============== Test launcher ================*/
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int rc;
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rc = system(RM_COMMAND);
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assert (rc == 0);
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test_write (TREXIO_FILE, TEST_BACKEND);
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test_overwrite_safe (TREXIO_FILE, TEST_BACKEND);
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test_overwrite_unsafe (TREXIO_FILE, TEST_BACKEND);
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test_read (TREXIO_FILE, TEST_BACKEND);
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rc = system(RM_COMMAND);
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assert (rc == 0);
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return 0;
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}
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