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In GitHub actions, I install uv with pip and then run command: `uv pip install wheel --python 3.9`. Before the 0.2.0 release, this used to work fine and uv did discover Python. Now after 0.2.0 release…
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### Actual Behavior
The example script `cuda-install-samples-9.0.sh` is not included in the cudatoolkit package
### Expected Behavior
This script, and others, should be installed.
### Step…
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I am still investigating but I found that somewhere in my app, the projecting is taking 97% of the load time.
```
97.00% 97.00% 322.7s 322.8s __init__ (pyproj/crs/crs.py:313)
1.00% 1.0…
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**Describe the bug**
Carboxylate functional groups are read incorrectly from mol2 files produced by Amber/tleap. Carboxylate bond orders are specified as 1 such that the total charge of the functiona…
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### package information | 软件包信息
| 包名 | 版本 |
| -- | -- |
| apparmor | 3.0.13-2 |
| assimp | 5.3.1+ds-2 |
| audit | 1:3.1.2-2 |
| automat | 22.10.0-2 |
| bamf | 0.5.6+repack-1 |
| betamax | 0.…
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**Description**
Hello. I'm using bespoke to parametrize ligands for relative free energy calculations. I successfully parametrized tens of ligands. I'm currently struggling to efficiently integrate…
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Hey there,
I just finished commenting everything out of my root `~/.tmux.conf`, the one we shouldn't touch. DIdn't have much in there, mostly just tpm and 3-4 plugins including Dracula theme.
I've…
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We have a CI build that runs this notebook:
https://github.com/Qiskit/qiskit-tutorials/blob/stable/0.23.x/tutorials/circuits/1_getting_started_with_qiskit.ipynb
It started failing this morning w…
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### Is your feature request related to a problem? Please describe.
Notably to have accessibility menu to emulate power button, cf [my Android Stack Exchange comment](https://android.stackexchange.c…
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**Description**
Hi, I have tried to install bespokefit with psi4 but got some dependency issue I guess.
I create the env with
`mamba create -n bespokefit -c psi4 -c conda-forge -c defaults -c o…