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Hi!
I am currently using abTEM to compute electron diffraction patterns. The potential is attained from DFT packages but not GPAW. I noticed that the newly updated version provides an API to transf…
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Dear Professor
My goal is to obtain the velocity of particles in the x direction within the x range, as the number of particles is too large, I limit the range of vx. But the code I wrote reported an…
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RESPECTED SIR,
POTFIT GIVES LOCAL ELECTRON DENSITY , BUT FOR 2 ATOM TYPES ONLY 2 FIXED VALUE IS GIVEN , SO HOW TO PLOT EMBEDDING FUNC WITH LOCAL DENSITY. WHERE I GET LOCAL ELECTRON DENSITY RANGE?
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The issue is already discussed in #211 and #336. The tools for triangular meshes are needed to port the edge plasma profiles from cherab/solps to cherab/core. The tools for tetrahedral meshes may be r…
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**Is your feature request related to a problem? Please describe.**
Currently, the ion population solver stops if the fractional change of the electron density between iterations is less than 5 %: htt…
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Vice nice project!
Is it possible to display a periodic boundary box for a pdb file with box defined like this?
```
CRYST1 42.00 42.00 42.00 90.00 90.00 90.00 P 1 1
```
I…
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Mostly check that the PDF actually documents the downloaded zip file. General sanity check.
Also, see #785 for additional spec.
Also, see #786 for frontend ticket.
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We would eventually want the example code in `example` (and possibly a few more scripts) exist as a `pytest` routine that gets checked everytime a commit (or PR) is submitted. This issue should track …
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### 🐛 Describe the bug
When running the following function in my code, it reports an error:
The code is:
```
import torch
import torch.nn as nn
import torch.fft
import torch.cuda
...
de…
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At the 2024 workshop we agreed that the following three properties should be supported
density (3D)
electron density of states at Fermi level
work function
and that these should be in name spa…
gjc29 updated
4 months ago