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```shell
mamba install -c conda-forge pyiron_workflow pyiron_atomistics pyiron_base
```
Attempting to import
```python
from pyiron_atomistics.vasp.output import parse_vasp_output as pvo
```
r…
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There are different ways how to select a pseudo potential for a VASP calculation in pyiron. In the following the different ways are briefly introduced.
# Select a pseudo potential for all atoms of …
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[Better VASP uniqueness](https://github.com/trisacrypto/directory/blob/main/pkg/gds/server.go#L201-L209)
Currently we only check uniqueness on commonName but not the legalName, which leaves open a …
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Hello everyone!
I am trying to optimize a 2D layer with EMIM (EB_K=8.81). I used the WAVECAR and CONTCAR files from vacuum calculations, but it ended in an error.
I am using VASP 6.3 compiled …
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Having access to the VASP installation on our cluster, and the potentials files, I just need a little more detailed instructions than are available [here](https://pyiron.readthedocs.io/en/latest/sourc…
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Dear all,
when type python createelecworkflow.py,
there are some errors.
Traceback (most recent call last):
File "/home/hyj/soft/AICON2-master/examples/Electron/createelecworkflow.py", line 1…
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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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### Problem
In consultation with @janosh, we felt that it would be useful to store the number of electronic steps taken per ionic step in the VASP taskdoc (e.g. `[10,8,3,1,1]` for 5 geometry optimi…
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Dear developers,
I noticed that "The patch file vasp.6.2.1_U-patch.21.08 (patch version 21.08) has been tested for the VASP version 6.2.1." But we only have the VASP version 5.4.4. I would like to …
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**Describe the bug**
I encountered an issue with `MAGMOM` when defining my own `user_incar_settings` in atomate2 0.0.14 and pymatgen 2024.3.1. The `MAGMOM` values I defined in `user_incar_settings` w…