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Please check these boxes before submitting your issue, thank you!
- [x] aiida-vasp and aiida-core are installed in a virtualenv that is used for nothing else
- [x] if you are installing from the…
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There is now a wiki: https://github.com/aiida-vasp/aiida-vasp/wiki/Additional-parameters-that-should-be-parsed where outstanding work on the parser is listed.
If you need a parameter parsed that is…
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Thanks a lot @chrisjsewell . I have good news and bad news: the good news is that with the new QM release I can run the abinit example for Si fast without issues :+1: ! However, there was an unrelated…
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Maybe `VaspWorkChain._init_parameters` breaks data provenance in the latest develop branch (09cc52d)?
https://github.com/aiida-vasp/aiida-vasp/blob/09cc52d0af7a21facbf6f5c56756c2014c305e34/aiida_va…
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My initial inspection and tests reveals that it is not currently possible at plugin level. Although there is function `_need_kp` which would check whether `kpoints` are required to parse, in the `base…
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I don't know why, in this line of the parser it is enforced that bandskpoints must have a cell and cartesian coordinates can be extracted:
https://github.com/albgar/aiida_siesta_plugin/blob/2d21049…
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For surface relaxation and adsorption energy calculations it is common practice to fix a few layers during relaxation. However on aiida-vasp I found one can only control the relaxation of shape, volum…
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We now still have a quite long blacklist of files not to be checked by pre-commit hooks (yapf, prospector).
Most of them only have 1/2 things to fix.
A simple script to check how many errors there a…
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Hi thanks for this plugin!
Neovim version: 0.4.4
Python version: 3.9.1 (homebrew python)
System: MacOS big sur
I installed the plugin and used :UpdateRemotePlugins
However, I found it was i…
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Hi,
I try to debug the problem for kite's autocompletion with Spyder git master + kite latest.
Use the following code snippet:
```
from pymatgen.io.vasp.inputs import Kpoints
from pymatgen.…