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The changes are: - adding a "do_it" function so we can call the program from another Python script with a particular set of command line options - return the array of final rate constants so we compare them to the right answer
The old way to create filenames caused issues if the test case is stored in a sub-directory of the directory where the test case is run. This caused annoying issues with pytest. The new way to create filenames replaces the "/" character with "_" creating valid filenames in the current working directory instead.
We can add this back in when we have a place and a token to complete the upload successfully. For now we can do without the upload and instead make sure that the CI is successfull.
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This pull request adds an
actionsworkflow that installs the package and runs 1 test case successfully. The test case is simply a copy of the example in the repo, but then reconfigured to work with PyTest.Note that a few minor changes to the source code were needed to make this work. In particular, the code that we have is designed to be run from the command line. However, for PyTest it needs to be invoked from within a Python script. For this to work I had to refactor the
mainroutine. Nowmaincallsdo_itpassing the command line arguments as a list to thedo_itfunction. In the test casesdo_itis called directly with a synthetic list of command line arguments for that particular test case. This way we can support both use cases with minimal code changes.