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Should work under Python 2.7 and Python 3.x (at least ≥ 3.4)
- [ ] use `six` for 2/3 compatibility
- [ ] add Py 3 to travis test matrix
- [ ] test with Python 3 should pass
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I try to open an old issue, but it seems that I do not have the authority. Sorry I post it here as well.
https://github.com/Becksteinlab/GromacsWrapper/issues/125
If I comment on an old issue, c…
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Some of this code works (only?) with Python 2, other parts with Python 3. That's not good.
For my code, it should be fairly simple to make it work across versions, but some of this is because of th…
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Hello,
I have just installed GROMACS with the intention to use the MDPOW package. I am going through the tutorial for MDPOW and am running into the following error:
"
```
gromacs.run : INFO …
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Hi all,
I use gromacswrapper 0.6.2. and gromacs 2016-1
Neither,
gromacs.grompp('v', f="ions.mdp", c="solvate_clean.gro", p="topol.top", o="ions.tpr")
or
gromppy = Grompp(v=True, f="ions.mdp"…
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What do you think about the idea of create a repository of .mdp files? It may be very helpful.
Maybe not the ones we are using right now. I don't have many in hand as I'm not doing many simulations t…
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Hi! Awesome work in making vmd python3 compatiable and conda installable!
Although, I am having trouble importing the module. Traceback below:
```
Python 3.5.2 |Anaconda custom (64-bit)| (defau…
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We can move the plugins to a separated repository, it will be cleaner and make easier to move just the main code to Python 3.
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We currently use the `gromacs.fileformats.XVG` class for parsing out data from XVG files in the `alchemlyb.parsers.gmx` module. This works well, but it means [GromacsWrapper](https://github.com/Beckst…
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To make it possible to support multiple versions of gromacs installed on a single machine, as well as to make it easier to support custom user environments, we should switch from a INI-style config to…