[gmx-users] Ran into trouble installing Gromacs API

[Eric Irrgang]

Hi Marko,

I'm sorry for the confusion. The install instructions for gmxapi 0.1 on
GROMACS 2020 are at
http://manual.gromacs.org/current/gmxapi/userguide/install.html

I plan to update readthedocs in the next few days to cover both gmxapi
0.0.7 on GROMACS 2019 and gmxapi 0.1 (
https://github.com/kassonlab/gmxapi/issues/249), but I see that the
reorganization of the repository leads to extra confusion (as you describe)
so I will also update the old install docs. (
https://github.com/kassonlab/gmxapi/issues/252)

To help me understand documentation navigation issues better, can you tell
me how you ended up at the readthedocs.io site while installing GROMACS
2020?

From: Marko Petrovic <marko at kth.se>
> Subject: [gmx-users] Ran into trouble installing Gromacs API
>
> 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
>
>