BlauGroup / BlauGroup/NanoParticleTools

Issue with Tb

Open
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Dominant language
Python
Stars
12
Forks
5
PR merge metrics
No merged PRs in 30d

Description

There is an issue with Tb, where entries in the magnetic dipole matrix become NaN. To the best of my knowledge, this comes from Tb's slj values.

Code to reproduce:
```
from NanoParticleTools.inputs.spectral_kinetics import SpectralKinetics
from NanoParticleTools.species_data import Dopant
sk = SpectralKinetics([Dopant('Tb', 0.1, 3)])
sk.magnetic_dipole_rate_matrix
```

Output:
```
array([[0. , 0. , 0. ],
[ nan, 0. , 0. ],
[0. , 1.20341175, 0. ]])
```

Contributor guide

No contributing guide indexed for this repository

Research direction

Run the provided reproduction using SpectralKinetics and Dopant, then inspect the magnetic_dipole_rate_matrix path and Tb's slj values in the species-data implementation. Trace where the NaN enters the matrix and verify that the reproduction produces finite rate values after the issue is fixed.

Written by the indexing model from the issue text.

Assessment

Tech stack
python
Domain
backend
Issue type
Bug
Difficulty
3/5
Estimated time
1-2 days
Activity status
Stale
Clarity
Mostly clear
Newbie friendliness
35/100

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