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(deepmd) dpgen
/root/anaconda3/envs/deepmd/lib/python3.10/site-packages/gromacs/__init__.py:286: GromacsImportWarning: Some Gromacs commands were NOT found; maybe source GMXRC first? The following ar…
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**I'm submitting a...**
- [x] bug report
- [ ] feature request
## Current Behavior
Whenever try to update or install any package with conda i get the error:
The following packages a…
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See https://github.com/deepmodeling/dpgen/runs/4484676453?check_suite_focus=true
Solution:
1. Fix conda action. I did publish successfully with `GromacsWrapper` in other packages. So don't know wh…
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Hi Oliver, today I tried to plot xvg data in matplotlib. I read it with GromacsWrapper -- but can't access xvg metadata:
```
@ title "Gromacs Energies"
@ xaxis label "Time (ps)"
@ yaxis la…
bk322 updated
2 years ago
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Installed dpgen directly from downloaded github repo, `pip install --user .` and this does not recognized hostname, which is strange.
Also tried to install dpgen from conda (default version v0.10.2…
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Hi guys,
**I'm submitting a...**
- [X ] bug report
- [ ] feature request
## Current Behavior
If I try to conda update --all or to install new programs with conda install e.g:
con…
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Sorry I am new to the GW. I have successfully installed it on PyCharm. What next should I do?
I tried `import GromacsWrapper` but got `ModuleNotFoundError: No module named 'GromacsWrapper'`
I al…
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I have Gromacs 2022, and I pip install GromacsWrapper.
When I tried to script the following code, it showed me the error:
----------------------------------------------------------------------------…
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Hello,
I am using gmx insert-molecules through GromacsWrapper. I would need to use the `-try` option of the program, to increaase the number of attempts needed to introduce a new residue. However, …
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I was trying to use Gromacs wrapper on a supercomputer node on Bridges-2. On the login node, where `mpirun` is not required, Gromacs wrapper worked just fine. It was just that the GROMACS commands wer…