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### Background
The application of first-principles electronic band structure methods to the study of disordered alloys and solid solutions requires some approximation for the treatment of the alloy d…
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Hi for the third time today,
(Slightly long issue since the purpose is discussion, see **TL;DR** at the bottom)
I recently moved back to a Quantum ESPRESSO (QE) dominant workflow after using VAS…
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RJN to give more details and examples.
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If a CASTEP 19.1 generated magres-V1.0 with more than 100 atoms of the same type is being parsed, the import fails with the error message `Error parsing file : Input matrix is not symmetric `.
From m…
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**Describe the bug**
Fine-tuning of the `MP0b` model has failed on the main branch (edde9e9c00405c6b4a90ace371891fabeb7ba55e) but worked earlier on a386d997ae5675a9129d87cd53e2ce435871510a using the …
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I created a new spacksite in **Myriad** using **Spack 0.22** on the `build01` node:
```shell
[ccspapp@build01 hpc-spack]$ spacksites/spacksites create fc-myriad-s0.22-test
/spack/0.22/fc-myria…
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## Problem
I have noticed that I can't build that public branch with gcc-14 on an ARM Mac. Tried on commit 7c428af0fb8b60f73051720c24e9a40ee5484a1c
Compiler & OS versions:
- `gcc (Homebrew GCC 1…
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I don't like to recommend creating new classes where a Python built-in will do fine...
but looking at this return section of `get_block` (and the corresponding `out_fmt` parameter)
https://githu…
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