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### Checklist
- [X] I added a descriptive title
- [X] I searched open reports and couldn't find a duplicate
### What happened?
Hi, I'm not sure if it's a conda bug or a bug in my computer, but a fe…
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We can execute GROMACs commands in two ways in python:
1. Using the GromacsWrapper, or
2. shell commands
We need to know which one is more suitable here (pros/cons). Things like
1. running in…
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# Update 07-Aug-2016
- We decided to follow the example in https://github.com/MDAnalysis/mdanalysis/issues/919#issuecomment-236558733.
- [style guide is updated](https://github.com/MDAnalysis/mdanalys…
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## Expected behavior ##
Getting a clustered trajectory from a universe.
## Actual behavior ##
```bash
---------------------------------------------------------------------------
TypeError …
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### Checks
- [X] I have checked that this issue has not already been reported.
- [X] I have confirmed this bug exists on the [latest version](https://github.com/prefix-dev/pixi/releases) of pixi, us…
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For the paper we should have
- [x] 0.1 release at minimum (EDIT: I mean an official release, not just a [0.1.0 pre release](https://github.com/Becksteinlab/kda/releases/tag/v0.1.0))
- [x] pypi packa…
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AttributeDict does not support hasattr() but it should:
```python
import gromacs
ad = gromacs.utilities.AttributeDict(a=1, b=2)
assert hasattr(ad, "a")
assert not hasattr(ad, "x") # raises…
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```
File "/opt/hostedtoolcache/Python/3.12.0/x64/lib/python3.12/site-packages/gromacs/__init__.py", line 218, in
from . import config
File "/opt/hostedtoolcache/Python/3.12.0/x64/lib/pytho…
njzjz updated
10 months ago
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The files testing dataframes in top rely on some pandas testing code which seems to have disappeared when using python >= 3.8. For example
```
ERROR collecting tests/fileformats/top/test_charmm22.py…
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I have a problem when I want to read the topology file to work with the angle values.
when reading a topology file and trying to access the angle values k_theta and theta_0, I run into an issue.
`…