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Now I'm trying to use it via jupyter-lab (Python 3.7.1), however, it does not work thus far.
```python3
import gromacs
itp = gromacs.fileformats.TOP("test.top")
```
A TypeError happens:
``…
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ReadTheDocs now fails the build at the stage
```
conda env create --quiet --name latest --file /home/docs/checkouts/readthedocs.org/user_builds/gromacswrapper/checkouts/latest/ci/environment.yml
…
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My installation of gromacs has commands named, for example, `gmx_mpi` (all ending `_mpi`). These then get used in this tools as, for example, `gromacs.grompp_mpi`. This normally works fine for me, but…
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I am glad you find MDAnalysis and GromacsWrapper useful. I just wanted to point out that with the recent GW 0.7.0 release, Python 3 is also supported;
https://github.com/theavey/ParaTemp/blob/5500179…
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We recently switched GW to using master but codecov still thinks that develop is the default. Therefore, our badge and the [codecov GW landing page](https://codecov.io/gh/Becksteinlab/GromacsWrapper/)…
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The Gromacs 4.6.5 and 2018.2 tests with Python 3.6 fail (see [#274](https://travis-ci.org/Becksteinlab/GromacsWrapper/builds/411547151)), specifically
* TestAmber03star.test_mdrun
* TestAmber03w.…
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Are you planning on adding Python 3 support? I see some mention of 2to3 in the commits, not couldn't find a description anywhere else. Thanks!
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In PR #102 we are adding the option to restrict `mdrun` to two threads with the `pytest --low-performance` option. That uses external code from [ianmkenney/pytest-gmx](https://github.com/ianmkenney/py…
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Create a new release and push to pypi:
- Python 3 support
- scipy fixes
- tests!!!
Will help with GromacsWrapper transition to Python 3 https://github.com/Becksteinlab/GromacsWrapper/issues/44
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Python module, supports Python 2 only.