[gmx-users] Ran into trouble installing Gromacs API

[Marko Petrovic]

Hello

I have (I think successfully) installed Gromacs 2020 on my computer (MacOS X Catalina) and tried to install the API using the quick install guide: https://gmxapi.readthedocs.io/en/latest/quickstart.html
and get stuck on the step:

pip install -r requirements.txt

as that file does not seem to be in that folder of the repo. I found the file "requirements-test.txt" in the folder "python-packaging" and tried with that but got a long error message of missing stuff I didn't understand, I'm hoping those error messages are from the file not being intended for use inn the manner I tried so I'm currently not including those here.

Should I have installed gromacs 2019 for which the API was developed? Has anyone else installed the API recently and (hopefully) exxperienced and overcome this hurdle?

With Regards
Marko Petrovic
Educator
Computational Science and Technology
School of Electrical Engineering and Computer Science
KTH Royal Institute of Technology