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## Expected behavior ##
- Append to an XYZ file
## Actual behavior ##
- The write mode is restricted to "wr"
## Code to reproduce the behavior ##
``` python
import MDAnalysis as md…
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Hi,
I was hoping how does one read the CFG files from your data (Everything.cfg for example) in pyiron or in ASE?
I seem to get the following error while using ASE to read the structures:
`Valu…
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### Solution to issue cannot be found in the documentation.
- [X] I checked the documentation.
### Issue
Step to reproduce:
1. install ovito 3.8 - it is built with qt6-main and works fine on its o…
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I try to run the example of lammps in ~/phonopy/example/Ti-lammps, but it failed. This problem seems to be caused by incorrect format of structure.
**Repository:** https://github.com/libAtoms/matscipy
**Branch with paper.md** (empty if default branch):
**Version:** 0.8.0
**Editor:** @diehlpk
**Rev…
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## Description
Remove the diameter shifting logic in all C++ neighbor list implementations.
## Motivation and context
With the removal of SLJ and related methods in v3, this code is no lo…
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It's good to have a command to compute time-averaged radial distribution funciton.
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Hi,
I am trying to train the neural network model using AIMD data with different stoichiometry systems. I am getting the following error:
File: main_nep/structure.cu
Line: 145
Error message: s…
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**Describe the bug**
The `global-workflow` is updating the ufs-weather-model hash to [dd41cc6](https://github.com/ufs-community/ufs-weather-model/commit/dd41cc61e5e52e2cfeb00af8930e7496a5fb91fd). We…
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Hi
Is this library still maintained?
It is stated in the Precautions-section that an update will be made when numpy.nanmean has axis functionality. I believe that this is the case now.
I am ve…