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The default multiprocessing options actually slow down input set writing on my M1 Max Mac.
### Setup
```python
from pymatgen.core import Structure
from doped.generation import DefectsGenerator…
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### Data Type Requested
User Surveys
### Data Source Type
Medallia
### Date Range Start
05-01-2024
### Date Range End
05-31-2024
### Product Name(s)
Sitewide Content, Accessibility, and Infor…
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瘋狂校稿的開始😇
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### Describe the bug
I try to run the example in examples/interface_wannier90 in [code](https://github.com/deepmodeling/abacus-develop/tree/develop/examples/interface_wannier90), and when I execute t…
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Dear band4vasp developers,
I am trying to get the unfolded fermi surface. While I tried to prepare vasp files for the calculation using "b4vasp --pre-circle" command, multiple sub folders are creat…
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it would be nice to have the possibility of stopping MD run on-the-fly by using an flag in Conquest_input or file (like STOPCAR in VASP).
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### Details about the quacc environment
- **quacc version**: latest
- **Python version**: 3.11
### What is the issue?
The vasp w/ custodian calculator has the ASE calculator make a subprocess th…
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I have always had troubles with the fact that atomate (even v1) zips all the files in a folder. This typically ends up zipping the cluster queue files, preventing the writing from queue manager of add…
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Dear Developer, thanks for your contribution.
I want to search for the transition state of the diffusion of an oxygen atom in the Perovskite oxide with ABACUS + ATST-Tools.
I have optimized the …
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While using MPMetaGGADoubleRelaxMaker in atomate2, the following 2 errors have appeared in all 3 of my runs:
Although `custodian` handles them and updates the files (and the workflow finishes), i…