[gmx-users] Ran into trouble installing Gromacs API

[Marko Petrovic]

Thank you

I'll try the other user guide and let you know as soon as I have made a new attempt.

To help me understand documentation navigation issues better, can you tell
me how you ended up at the readthedocs.io<http://readthedocs.io> site while installing GROMACS
2020?
I followed the "Quick start" link from this page:
https://gmxapi.readthedocs.io/en/latest/
And I hoped that it would be gmx2020 compatible.

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

On 20 Jan 2020, at 11:27, Eric Irrgang <ericirrgang at gmail.com<mailto:ericirrgang at gmail.com>> wrote:

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


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