Using The Tests

To enable tests run cmake -DENABLE_TESTING=ON and then make to actually build them or compile VOTCA with the option enabled.

cmake -DBUILD_CSGAPPS=ON -DBUILD_XTP=ON -DENABLE_TESTING=ON` -DCMAKE_INSTALL_PREFIX=${prefix} ..
cmake --build . -- -j<number of cores>
cmake --build . --target install

To run all the unit tests, simply run make test. Or if you only want to run one specific test run ctest -R <name_of_test>. ctest also has a nice option to get the output from a test displayed if the test fails --output-on-failure, this is very useful if you are debugging or writing a test. This output can also be redirected to a file for later inspection.

ctest -R <name_of_test> --output-on-failure > <log_name>.log

Making A Test

A test needs a source file, in votca-xtp generally named test_<name_of_test>.cc, which lives in the <where_xtp_is>/src/tests directory. cmake needs to know that the test exists, this is done by adding the line list(APPEND test_<name_of_test>) to the CMakeLists.txt file in the tests directory. Optional data files for the test can be stored in the <where_xtp_is>/src/tests/DataFiles/<name_of_test> directory.

Usefull tools while making a test

Write Eigen Matrix to File

#include <votca/tools/eigenio_matrixmarket.h>

votca::tools::EigenIO_MatrixMarket::WriteMatrix(
      std::string(XTP_TEST_DATA_FOLDER) + "/<folder_in_DataFiles>/<matrix_name>.mm",
      <matrixToWriteToFile>);

Read Eigen Matrix from File

#include <votca/tools/eigenio_matrixmarket.h>

Eigen::MatrixXd matrix = votca::tools::EigenIO_MatrixMarket::ReadMatrix(
      std::string(XTP_TEST_DATA_FOLDER) + "/<folder_in_DataFiles>/<matrix_name>.mm",
      orbitalsReference.MOs().eigenvectors());

Compare Eigen Matrices

bool checkEqual = eigenMatrix1.isApprox(eigenMatrix2, tolerance);