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There is a `to_aiida_type`[1] function provided in `aiida_core` can be passed as the `serializer` key to `spec.input`[2]. This allows automatic conversion from python types to AiiDA objects. For examp…
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Run pymuonsuite for Al2O3 in the **venv_eli** virtual environemnt. `*.yaml` file is this one:
```
poisson_r: 0.6
name: al2o3
charged: true
geom_steps: 300
vdw_scale: 0.5
calculator: uep
ue…
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**Submitting author:** @zhubonan (Bonan Zhu)
**Repository:** https://github.com/SMTG-UCL/easyunfold
**Branch with paper.md** (empty if default branch): paper
**Version:** v0.3.5
**Editor:** @mbarzegar…
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Hi, I'm testing out the silicon pre-trained GAP models (from the PRX and Nature papers) using quippy, but they do not seem to be giving me correct energies. I'm not sure if it's because I'm not loadin…
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Hi all,
I was doing a tutorial examples in: https://libatoms.github.io/GAP/gap_si_surface.html?highlight=gap_3b
However the below script (copied from the link) gives an error at **qm_pot = Potenti…
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I already have a command line script that does this, but it should be more robust and be added to muspinsim. `ase` can be used for reading the file, although nearest neighbour lists from it appears un…
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We currently have workflow task that posts comments on PRs about registry issues with plugins (see below).
Historically this has not been particularly effective (I don't have evidence of PR authors…
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This was found on Windows and Python 3.8 running `euphonic-brille-convergence.exe castep_files\La2Zr2O7.castep_bin --brille-grid trellis --brille-npts 10000` from https://github.com/pace-neutrons/Euph…
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Hi there, when playing around with the code, I noticed that when I load a cube using the _read_cube function and check atoms.get_pbc(), I get [False False False]. Never is this set to True in the rest…
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Ask for a python script to count the configurations formed in CASTEP process