-
As @xiki-tempula pointed out the GromacsWrapper kwargs should be in the function signature / documented properly, otherwise it's kinda useless to anyone coming along and trying to use it.
-
For the paper #147 it would be very beneficial to demonstrate that GromacsWrapper has been used elsewhere, especially in software or work that can be cited.
Please add to this issue any citation fo…
-
Hi,
I am fairly new to using Gromacs and stumbled upon the `gromacswrapper` package, which I find super useful and well documented. I wanted to use some of the cookbook recipes, but I am not able to …
-
Using the gromacs package in a Python 3 anaconda environment fails. See for example https://travis-ci.org/Becksteinlab/GromacsWrapper/jobs/372067896#L841 Apparently `get_gmx` is not installed or not…
-
Write a short software paper on GromacsWrapper for [JOSS](http://joss.theoj.org/).
- [Author instructions](https://joss.readthedocs.io/en/latest/submitting.html) – create a repo and then submit, ~100…
-
```
Hi,
Following-up on a recent thread regarding issue with cholesterol selection, I
think it'd be a good idea to have more control on the selection keywords used
by MDAnalysis.
One the one hand ha…
-
```
Hi,
Following-up on a recent thread regarding issue with cholesterol selection, I
think it'd be a good idea to have more control on the selection keywords used
by MDAnalysis.
One the one hand ha…
-
The docs should start with a small tutorial that shows how to use GromacsWrapper.
This is also important for the paper #147 because they will review docs together with installability etc.
# tuto…
-
```
Hi,
Following-up on a recent thread regarding issue with cholesterol selection, I
think it'd be a good idea to have more control on the selection keywords used
by MDAnalysis.
One the one hand ha…
-
Using the gromacs package in a Python 3 anaconda environment fails. See for example https://travis-ci.org/Becksteinlab/GromacsWrapper/jobs/372067894#L841 Apparently `get_gmx` is not installed or not…