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Importing GromacsWrapper take seconds. Most of time was wasted in extracting the help for docstrings. Seems that both running the help commands and communicating to acquire the text takes almost 90% o…
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There are huge gaps in the autogenerated docs on http://gromacswrapper.readthedocs.org. Needs to be read, checked, and fixed.
Example: missing docs for most building block modules: http://gromacswrap…
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Install
- [ ] Gromacs 5.1.x
- [ ] Gromacs 4.6.7
so that we can run a build matrix.
Needed to complete #39.
See Also: PR Becksteinlab/MDPOW#44 and issue Becksteinlab/MDPOW#41.
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I will make a 0.5.1 bugfix release; in order to stay within the rules of semantic versioning I will rewrite the develop history to move the merged PR #66 _after_ the release (because it contains new f…
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With tests #23 we also want to do CI. See eg MDAnalysis for how to set it up.
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`gromacs.tool_name.help()` works but `help(gromacs.tool_name)` doesn't
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Hi Oliver,
I have a problem to install GromacsWrapper with Gromacs 5.1.2. When I tried to build the library as below I got an error:
```
eros-1:GromacsWrapper-develop frchalaoux$ python setup.py bui…
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Get out a 0.5.0 release so that we can use it from PyPi.
Will push the CI and tests to a 0.5.1.
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Dear GromacswRappers,
I've just installed the GromacsWrapper using pip. Unfortunately, when I try to import any of the available tools, I run into this:
> ## In [7]: import gromacs
>
> ImportError …
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Dear all,
i have a very basic question concerning gromacs' interactive commands, as I would like to run the commands automatically.
There is a description in the gromacs documentation for the problem…