Are there test cases for the software

[123xyl]

Are there test cases for the software

[godotalgorithm]

Yes, there is a tests directory of the MOPAC repository that contains a set of tests, with 66% code coverage right now. These tests can be run using CTest, which is a feature of CMake. Once MOPAC has been built, you can run these tests using the command ctest from the MOPAC build directory.

[123xyl]

When I run ctest in build, all are failed

[godotalgorithm]

You run ctest in the build directory containing the successfully compiled executable. It also has a verbose mode, ctest --verbose, that provides a more detailed error message if a test fails. The testing scripts require python and numpy to be installed as well, which is the most likely reason for the tests failing.

[123xyl]

Are the two regenerate_tests.sh in the source file examples and can be run directly

[godotalgorithm]

regenerate_tests.sh is a shell script for recreating the reference data used for comparisons in the regression tests. You should not run regenerate_tests.sh. All of the *.mop files in the test directory are examples of MOPAC input files that are used by CTest in the testing process.

[123xyl]

thank you very much