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**Summary**
Grain growth can be studied by modifying the per atom potential energy of differently oriented grains using the `fix orient/eco`. The energy change cannot be include in the thermodynami…
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**Describe the bug**
The voronoi volume disagrees with the one calculated from ovito
**To Reproduce**
Steps to reproduce the behavior:
https://github.com/jan-janssen/ovito-vs-pyscal/blob/master…
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**Describe the bug**
I calculate:
```
np.mean(lst), np.max(lst), np.min(lst), np.std(lst)
(17.652945, 17.65295, 17.652939, 2.5246266e-06) # small cell
(26.47941835024731, 70.12143498554614, 17.…
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I tried to update our interface method to use pyscal rather than ovito and noticed the results for the same structure differ. An example structure is available in:
https://github.com/jan-janssen/ovit…
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**Describe the bug**
I have the feeling periodic boundaries are not correctly included when calculating centro symmetry for diamond structure
**To Reproduce**
Steps to reproduce the behavior:
h…
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It would be useful to be able to render and save a molecular snapshot from the command line, without having to open VMD or some other GUI to see what structures look like a different states.
For e…
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**Is your feature request related to a problem? Please describe.**
We want to calculate melting points for Silicon so we need a detector for diamond structures.
**Describe the solution you'd like…
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I can see that `analyse_pyscal_cna_adaptive` returns the total number of atoms belonging to each crystal structure, but it doesn't tell me which atom is what. So I would love to have an array/list of …
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Once 2.9.4 is released we can continue with the migration from ovito to pyscal in pyiron.
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**Is your feature request related to a problem? Please describe.**
Voronoi polyhedra are very sensitive to small changes in particle position.
**Describe the solution you'd like**
Add threshold…