rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It is designed for High Throughput Virtual Screening (HTVS) campaigns and Binding Mode prediction studies.
There are several steps that must be followed to consider this task as completed:
[x] adding the catch2 code and license to the repository
[x] adding a dummy test to check everything works as expected
[x] modifying the Makefile to reflect the new targets and build processes for tests
[N/A] modify CI/CD configuration to add the tests build and execution job (and add this to the main branch protection rules) not needed, it is part of the test target. An optimization for parallelization of tests could be nice in the future
We're adding new features to the project, and manual testing won't do anymore.
Automated unit tests are a must, and for that we need a framework.
The selected framework is catch2 (last version as of writing this issue is v3.6.0). We will use it as distributable code.
There are several steps that must be followed to consider this task as completed:
Makefileto reflect the new targets and build processes for testsmodify CI/CD configuration to add the tests build and execution job (and add this to the main branch protection rules)not needed, it is part of thetesttarget. An optimization for parallelization of tests could be nice in the future