Clarification edits made to the WESTPA tutorial env.sh files

[Anthony Bogetti]

Hello WESTPA users,

I just wanted to make an announcement regarding the env.sh files of the WESTPA tutorials. Recently there have been some errors mentioned on the mailing list that I think were mostly traced back to env.sh files and environment variables not being set properly when initializing a WESTPA simulation. In order to prevent some of these errors in the future, I have gone through and edited the files in the main tutorials repository to hopefully make these files a bit more clear and more compatible with most user setups. I apologize for any confusion the old files may have caused. Due to the nature of the env.sh and WESTPA, it is difficult to write a file that will work "out of the box" because of everyone's hardware being different. If you have an env.sh file that works for your system on your hardware, copy it over when setting up another simulation and modify it accordingly (even if you are running another WESTPA tutorial).

If you run into any errors regarding your WESTPA environment, please refer to our wiki, especially the getting started page, for updated information about how to set up an environment for the most recent release of WESTPA (2020.05). I have just added some details there that address some minor changes to the recent 2020.05 update and how the sourcing of the westpa.sh file (which sets key environment variables) is handled. For a general refresher on the env.sh file, please refer to page 6 of our tutorials manuscript.

As always, please let us know on the mailing list if you run into any issues or errors as we would be happy to help!

Best,

Anthony