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### Python version
Python 3.11.6
### Pymatgen version
2024.4.13
### Operating system version
macOS 14.4.1
### Current behavior
This is related to https://github.com/materialsproje…
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What is missing in the output node of a Fleur calculations.
the output node should be standalone enough to provide the follow information:
1. What was calculated and how?
2. Basic run information…
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I am a writing a workchain that takes one/few of `SupercellCalculation` output structures as well as few extra input parameters regarding the magnetic enumeration, performs the enumeration and outputs…
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**Is your feature request related to a problem? Please describe.**
Currently SasView models (strictly speaking sasmodels) assume as single underlying structure (sphere, core-shell sphere, rectangle e…
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Currently we parse the relaxation results like this:
relax_brav_vectors
relax_atom_positions
force_x_type1
abspos_x_type1
example:
```
{
"abspos_x_type1": 0.0,
"abspos_x_type2": 2…
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### Summary of discussion with @utf and @scanlond based on user feedback.
- Users can get confusing/incorrect results when using kgen with a non-primitive _POSCAR_
- kgen warns that results may be i…
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PFSS models have become a standard product of both MDI and HMI magnetograms. Helioviewer should incorporate these into its magnetogram databases. This addition would help greatly with comparing corona…
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It would be a nice feature to be able to generate surfaces with the magnetic orderings (either collinear or non-collinear) from the bulk relaxed orderings.
this should be doable with `pymatgen` as…
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# **Theoretical Background**
The *API STANDARD 617* document (produced by the American Petroleum Institute) requires that rotors supported by active magnetic bearings (AMBs) have their stability as…
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Here are the discussion topics suggested for this year's workshop. We will cycle through them throughout the week:
- Trajectories
- Collections + providing data for training ML potentials
- Prope…