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There is a category ATOM_SITE_FOURIER_WAVE_VECTOR that is essentially an extension to the msCIF dictionary. These are items that were needed in some magnetic structures but are not specifically relate…
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#### Problem you'd like to fix
There presently exist several significant omissions in the list of constants provided in the calculator.
#### Screenshots
comparison of constants provided on Numwor…
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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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Input should allow for different bounds/targets for different coils. I don't think this is possible yet
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The method of calculation of F_complex is different for a magnetic structure, therefore an updated definition of _refln.F_complex should be provided in the magnetic CIF dictionary. There may be other …
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`QuadraticFlux.compute` calls `_Coil.compute_magnetic_field`, which calls `Curve.compute`. Then the error is being thrown at the line:
```
if transforms is None:
transforms = get_transforms(
…
ddudt updated
1 month ago
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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…
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Every so often I'll get something like this in my output stream when doing async processing
```json
{"event":{"event_type":"progress","delta":" errors","logprobs":null,"stop_reason":null}}
```
…
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### Background
For ASE interface, information in json file is not enough.
### Describe the solution you'd like
Velocity, energy eigenvalues (SCF and NSCF), occupations(SCF and NSCF), k-points, k-w…
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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…