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Implement atomic dipole model #9

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LKnijff
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@LKnijff LKnijff commented Oct 20, 2023

The implementation of the atomic dipole model in PiNN, which uses the interactions and the bond vectors to compute atomic dipole moments. The addition of a charge neutrality constraint is also possible.

LKnijff and others added 30 commits October 20, 2023 13:37
@LKnijff
Create atomic_dipole.py
1d28473
@LKnijff
[feat] Start upgrading PiNet class with PiNetInter features
a9a2014
@LKnijff
[bug] Fix conditions
5aebdd7
@LKnijff
[bug] Add out_prop parameter in network
87c286c
@LKnijff
[feat] Add computation bond vectors
16fda0e
@LKnijff
[feat] Add make_indices function from PiNet-chi
3b747d0
@LKnijff
[feat] Add make_indices import and call
5e78a2e
@LKnijff
[syn] Switch 'features' to 'tensors'
36ab8f6
@LKnijff
[feat] Update total dipole moment calculation to be compatible
2febd7f
@LKnijff
[bug] Replace redundant bond vector calculation
e4095ae
@LKnijff
[feat] Start atomic dipole computation
5518d24
@LKnijff
[feat] Compute atomic dipole moments
5765410
@LKnijff
[bug] Fix variable name atomic dipole
9ef51fe
@LKnijff
[bug] Remove norm dipole moment
ac10461
@LKnijff
[test] Add function to generate test dipole data
e754eba
@LKnijff
[feat] Add atomic dipole model initialization
4098cd6
@LKnijff
[test] Add part of dipole test
fe3a37b
@LKnijff
[test] Update atomic dipole test
1e87489
@LKnijff
[bug] Fix various bugs until test runs
67d62d0
@LKnijff
[test] Add dipole prediction test
964a71c
@LKnijff
[bug] Fix wrong variable name in Predict mode
914a447
@LKnijff
[bug] Fix conditional if no interaction prediction
e65d7aa
@LKnijff
[bug] Fix dimensions dipole prediction
c5aaf20
@LKnijff
[test] Fix atom types in test_dipole.py
f74e531
@LKnijff
[test] Fix atom types in test_dipole_predict.py
fb95fbd
@LKnijff
[bug] Fix computation of natoms and remove redundant lines
4d9c117
@LKnijff
[test] Fix atom types and bug where coordinates were not updated in d…
02acaa9 
…ataset generation
@LKnijff
[feat] Add combined dipole model
322dd54
@LKnijff
[syn] Change name total charge variable
43b9bbe
@LKnijff
[feat] Add metrics charge to combined model
6658e02
@Roy-Kid Roy-Kid force-pushed the master branch 3 times, most recently from 1d75561 to 06b2b2b Compare January 6, 2025 15:28
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