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The following numkit tests in `test_integration.py` fail
* Test_simps_error.test_odd_const_x
* Test_simps_error.test_odd_const_x_dx
The problem is in `numkit.integration.simps_error()`:
```
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For modularity and maintainability we should move [numkit](https://github.com/Becksteinlab/GromacsWrapper/tree/develop/numkit) into a separate small package.
- [x] remove numkit from GromacsWrapper…
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I hate debugging RTD failures...
No idea why https://readthedocs.org/projects/gromacswrapper/builds/5188013/ fails but locally it builds just fine.
Anyone ( @dotsdl , @jandom , @ianmkenney ) ca…
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MDPOW should be using Gromacs 5.1.x, which is now pretty stable. GromacsWrapper recently moved to Gromacs 5.x Becksteinlab/GromacsWrapper#26 so this should work with the latest GW.
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**Question:** _I just started using your gromacswrapper and I'm stucked with the energy plugin in gromacs.analysis. Could you sent me an example how it should work?_
**Answer:** very briefly: follow …
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Hi All,
Have you a snippet that show me how to plot a simple xvg file with GromacsWrapper API ?
My first test with the API documentation stay quiet :
```python
import gromacs.fileformats.xvg…
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Not all of the current tests pass. Need to either fix bugs or adjust tests.
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TODO:
- [x] Upload to pypi
- [x] ~~upload docs to pypi~~ find alternative, see #1315
- [x] make release notes wiki page
- [ ] tidy up CHANGELOG wiki and nicely format code/links to issues
- [x…
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I have this piece of code for reading an ITP file, modifying it and writing a new one. I have taken out the modification part because it doesn't work anyway:
```python
itp = gromacs.fileformats.IT…
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The default configuration file assumes Gromacs 5.x (see PR #53). If you want to use Gromacs 4.x you need a different config file such as the [previous version of gromacswrapper.cfg](https://github.com…