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Thanks for make your method so accessible! It was a breeze to run and your paper was really clear and helpful for me to compute metrics such as F(k) or Q(k). But I'm having some trouble plotting the o…
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Running the snippet present in the README.md
```
from partycls import Trajectory, Workflow
traj = Trajectory('partycls/data/dislocation.xyz')
wf = Workflow(traj, descriptor='ba', clustering='km…
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**Is your feature request related to a problem? Please describe.**
Right now freud does not compute 1-d structure factor. It would be nice to have that feature.
The equation of the 1-d structure fa…
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I'm reading a number of POSCAR files to run some lammps on it. The issue is that even though the elements are always defined in the same order in the POSCAR, the association `index element symbols` …
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The following lines
```
from pyiron import Project
Project('.').create.structure.bulk('Fe', cubic=True).analyse.pyscal_centro_symmetry()
```
produce `array([0. , 6.177675])`. Why aren't th…
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**Describe the bug**
I cannot convert an OVITO DataCollection to a freud system-like object. This worked with freud v2.5.1 and I believe it was broken in 8a811d7cc4d8465f81567f01b81a614611250949 or s…
bdice updated
3 years ago
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## Summary
To be able to use LAMMPS as a dll-library on windows, additional keywords like `__declspec(export)` and `__declspec(import)` to have these functions available. A few compilation issues w…
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## Description
A svg outputted by a simple plotly plot renders correctly on Firefox and via IPython.display.SVG, but not through jupyter lab viewer, where it shows black. Browser output seems to in…
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I'm trying to add a non-elemental particle to my system using `mb.Particle(name='Z1', charge=1)`. However, it seems like mbuild isn't liking this all that much:
```
/home/oakif/.conda/envs/hoomd-t…
oakif updated
3 years ago
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Dear Sir/Madam,
Latest update on Atomsk is so useful but I encountered a situation with polycrystal command and related commands (similar to https://atomsk.univ-lille.fr/tutorial_polycrystal.php) w…