Test systems for SSTMap
Thank you for helping us test SSTMap. This short guide will step you through the installation and how to run the test cases. If you don't have any problems, this should take less than half an hour. If anything does fail, please post here so we can address it. You can let us know of any issues either via email or by raising an issue at this issue tracker.
Install SSTMap using conda
Note: If you have a previous inatallation of sstmap, make sure to run 'conda remove sstmap' prior to installation.
conda config --add channels omnia conda config --add channels solvationtools conda install sstmap
Obtain the test suite
This has a number of short trajectories in different MD packages as well as testing scripts. It is quite large (500Mb).
Download the entire directory as a
zip file and unzip into a new directory, e.g.,
mkdir my_tests cd my_tests unzip sstmap_test_suite
Run testing scripts
Make sure you clean up the test suite so that previously stored test results are removed.
This command will run a quick test calculation and will output if the calculated quantities pass the tests against validated outputs.
Test different MD platforms
These will test if the SSTMap installation works smoothly when given inputs from different MD packages.
make test_hsa make test_gist
Test different water models
These will test if the SSTMap installation works smoothly when different water models are used in an MD simulation. In the root test suite folder, do the following:
Test on your own trajectories
Most importantly, please test this on any trajectories you happen to have. Instructions for running SSTMap for a popular MD packages (Amber, OpenMM, NAMD, CHARMM, DESMOND, Gromacs) can be found at:
Any feedback you have on any aspect of this would be much appreciated. Thanks for your time.