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**Describe the bug**
If a system contains an odd number of electrons, xTB will automatically enforce a UHF calculation with one unpaired electron. However, this adjustment occurs without any warning,…
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When using certain content, I am experiencing a rendering issue with the `mathpix-markdown-it` library. While simple expressions render correctly, more complex expressions fail to display as expected.…
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I have noticed that `ParticleBeam` doesn't have a particle mass property. It ends up being necessary to assume particles are electrons and then import the electron mass for different elements/tracking…
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When using the orbital filter to fragment NiO with an AFM mean field the result of the fragmentation seems to depend on the labelling of the d-orbitals. If I have a d-orbital fragment labelled as
…
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An error occurs when executing this line of code: abiopen.py tbase1_1.abo --expose --seaborn
Traceback (most recent call last):
File "/home/pc/.local/bin/abiopen.py", line 21, in
from abip…
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I am new to WarpX, and noticed ionization can be modelled by using a "background_mcc" type collision between electrons and background. I am wondering how to calculate the collisional ionization betwee…
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Dear Professor
I am currently using the Warpx software and I have encountered a problem. I hope you can help me.
The problem is: I used two different numbers of threads(OXP) to run the same program …
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### Description
Got notification that the system data on my computer was full:
![storage on new computer nearly full](https://github.com/user-attachments/assets/e18a7b39-cc86-4246-9112-7ff698e62f0e)…
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The "Climate Commitments" page contains multiple references to "electrons flowing into your device [coming from a (non-)renewable source]" - this is fundamentally incorrect. In an AC electricity suppl…
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Hello! I’d like to propose the addition of a SECURITY.md file to this repository. This would make it easier for users/developers to report security vulnerabilities responsibly improving the project’s …