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VASP by default does not have a way of checking if the user entered in the name of an INCAR parameter correctly and therefore will still run even if there are nonsensical parameters in the file. e.g. …
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Last issue/PR of the night, I promise! :)
I've recently needed to compare electronic band structures computed from the same structures/materials but with slightly different methods (e.g., VASP vers…
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**Summary**
Hi all,
I recently found when a new vasp job stated running, jobs which submitted previous were killed for unknown reasons. In my case, 20 cores were applied in each of jobs. I found …
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As discussed in the pyiron meeting on 02.05.2022, I am planning to update the [Potentials](https://github.com/pyiron/pyiron_atomistics/blob/master/pyiron_atomistics/lammps/potential.py) class.
The…
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### What are you missing?
Hi Andrey,
I just discovered rad-tools last week, and I'm a huge fan. I want to use it as part of the backend of a package I'm working on to compute Magnon-dark matter …
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Can anyone provide working example of `_settings` property map keys?
I deviced the following from source code doc strings
```python
property_map = {
'energy-forces': {
# ColabFit name…
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### Email (Optional)
_No response_
### Version
2023.7.22
### Which OS(es) are you using?
- [ ] MacOS
- [ ] Windows
- [x] Linux
### What happened?
There is a (new?) VASP error shown below. It oc…
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Hi,
I have encountered an issue that currently seems to be isolated to W POTCAR files. Here is the code I'm using:
```python
from atomate2.vasp.jobs.mp import MPGGARelaxMaker
from pymatgen.cor…
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I have a question and leave my survey, but this is not urgent.
`VaspImmigrant` calculation at the latest develop branch (285152e) works as follows.
VASP input and output files are read from a fo…
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To Whom It May Concern,
Please find the enclosed [link](https://github.com/veritas496/dflow101_electronic-structure-cal_VASP) for my dflow proposal.
This project is for electronic structure calc…