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V1.0 lrs gems #35

Merged
merged 134 commits into from
Jan 22, 2025
Merged

V1.0 lrs gems #35

merged 134 commits into from
Jan 22, 2025

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thorben-frank
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kabylda added 30 commits April 23, 2024 18:13
@kabylda
setting clu version for faster installation
1312d88
@kabylda
create old AIM properties file
043d1b8
@kabylda
modified PartialCharge class from aim_properties to aligh with v1
8df3b2c
@kabylda
move PartialChargeSparse to observable.py
9de3553
@kabylda
go from partial charges to dipole components
f83e6c0
@kabylda
small fix
d45fbb5
@kabylda
read dipole and hirsh_ratios in ASE dataloader
9c36d76
@kabylda
training on dipole, draft
70871ca
@kabylda
safe_scale import
5f7638c
@kabylda
added todo
41d8f77
@kabylda
print eval and train metrics
c5d9675
@kabylda
hirshfeld_ratios class in observable_sparse
6de5c51
@kabylda
training on hirshfeld ratios, draft
9e49d9b
@kabylda
fix evaluation for dipole/hirshfeldratios
d8c90bf
@kabylda
read total charge in asedataloader
319f673
@kabylda
dipole components draft
f0a37c7 
center charged molecules
copy spookynet_electrostatic_energy module
@kabylda
universal dispersion, numpy draft
e21f272
@kabylda
electrostatics, very rough draft
4e7149c
@kabylda
brush universal dispersion module a little bit
c410179
@kabylda
comment electrostatic mod and some minor comments
625698e
@kabylda
implement DummySparse and PartialChargesSparse
1e3b93a 
Pass partial charges from PartialChargesSparse to DipolVecSparse
@kabylda
Implement draft of ElectrostaticEnergySparse
f6d3366
@kabylda
Another draft for electrostatics and dispersion
4d92738
@kabylda
remove DummySparse
07f4f40
@kabylda
Origin shift to COM not needed, since FHI-aims does not shift
8a77e31
@kabylda
hirshfeld ratios contraint, and trying to make dispersion work
0f78032
@kabylda
add gamma_cubic_fit for DispersionEnergySparse
68235cd
@kabylda
add testing_targets to run_evaluation_on
5b2d588
@kabylda
hirshfeld_ratios fix
f371e33
@kabylda
modify get_observable_fn_sparse and add reset_output_conventions
2eccc56
thorben-frank and others added 29 commits July 23, 2024 11:17
@thorben-frank
node_loss masks NaN in target_labels to respect non present data values
c6f9eb4
@thorben-frank
tests for loss functions
de4e468
@thorben-frank
utility functions for fine-tuning
495c0de
@thorben-frank
cleanup in training_utils.py
61f96bf
@thorben-frank
rework observables and make neighborlist_format and cutoff_lr module …
6919f4d 
…variables
@thorben-frank
change config and MLPotential such that cutoff_lr and neighborlist_fo…
ab57801 
…rmat are taken into account
@thorben-frank
add neighborlist_format for dispersion energy module
ff2d352
@thorben-frank
TODOs to mlff_potential_sparse
4c9bf8a
@thorben-frank
hardcode pme=False in MLFFCalculator
aa223ea
@thorben-frank
remove conversion to eV and Ang since all models are trained with the…
9bd834f 
…se units anyway
@thorben-frank
some bugfixes
6ec7147
@thorben-frank
Auto-Checks in MLFFPotentialSparse, Long-Range logic in MLFFCalculato…
b8fb77f 
…r and some observable bugfixes
@thorben-frank
cleanup observables, stress transformation, bugfix embed_sparse check…
98821e8 
… for long_range, from_config handles batch_max_pairs depending on long_range_neighbors_bool
@thorben-frank
continue to rework training
fffa593
@thorben-frank
rework train, evaluate and fine tune routines
ad5d8fc
@thorben-frank
allow calculator and potential loading from pickle
61729d9
@thorben-frank
add dtype to calculator
1597dcd
@thorben-frank
add explicit conversion at end of ASE calculator
2a30ab6
@thorben-frank
change jax-md installation branch
5c29aaf
@thorben-frank
bugdix exponent in dispersion
0046485
@thorben-frank
jax-md main in pyproject
6587d29
@thorben-frank
allow for returning representations in so3krates / stacknet
6f516b8
@thorben-frank
bugfix default argument stacknet
daed728
@thorben-frank
bugfix observables dict missing
fa56e87
@thorben-frank
bugfix extract representations
9d23210
@thorben-frank
replace optax.l2_loss by NaN save version for non-present data
cc4f67f
@AlexanderMath
Re-allocating neighbour list if it overflos.
974caaa
@AlexanderMath
fix typo 'logging.msg'->'logging.mlff'
1966808
@thorben-frank
Merge pull request #33 from AlexanderMath/v1.0-lrs-gems
0b929bd 
Re-allocating neighbour list if it overflows.
@thorben-frank thorben-frank merged commit 6c88d3f into v1.0 Jan 22, 2025
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4 participants
@thorben-frank @kabylda @suadou @AlexanderMath