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Add mutli-GPU training, data parrallelisation, pair repulsion, distance transform and other features #363

Merged
merged 173 commits into from
Apr 23, 2024
Merged

Add mutli-GPU training, data parrallelisation, pair repulsion, distance transform and other features #363

merged 173 commits into from
Apr 23, 2024

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ilyes319
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@ilyes319 ilyes319 commented Mar 29, 2024 •
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Pull Request for MACE release 3.5

Description

This pull request implements a range of new features.

  • Multi-GPU training with distributed data parallelisation, support multi-node training,
  • Online data loading for large datasets,
  • Pair repulsion for close approach stability usign Agnesi transforms,
  • Distance transform for many element systems.
  • Interface for finetuning foundation models.
  • Include Chebyshev radial basis.
  • Compatibility of MACE with torch.compile
  • CLI interface.

Type of change

  • New feature (non-breaking change which adds functionality)
  • This change requires a documentation update

davkovacs and others added 30 commits February 8, 2023 14:51
@davkovacs
on the fly data loading
73b234c
@ilyes319
add multi-GPU dataparrallel
e8b5bac
@davkovacs
threaded loading and improved speed
83733f6
@davkovacs
implement statistics parsing and improve run_train
e966331
@davkovacs
refactoring plus cleaned up structure
7604f23
@davkovacs
small bugfix
4a5309e
@davkovacs
parse statistics from json file
5303cb4
@davkovacs
still a little slow data loading
f3f14f2
@davkovacs
performance good, but no shuffling of training set during training!
da23dba
@davkovacs
data loading works with shuffling
a290466
@davkovacs
document on-line data loading
b7a097a
@davkovacs
Update README.md
652a96e
@ilyes319
Merge pull request #73 from davkovacs/on_the_fly_dataloading
d619d9d 
on the fly data loading
@davkovacs
lower CPU memroy during preprocessing
262a1fb
@davkovacs
Merge branch 'on_the_fly_dataloading' of github.com:davkovacs/mace in…
f769417 
…to on_the_fly_dataloading
@davkovacs
update README
cde62d3
@davkovacs
save jsons stats as strings
d662854
@davkovacs
fix test set h5 save name
3b4162b
@ilyes319
Merge pull request #81 from davkovacs/on_the_fly_dataloading
2dee6d1 
On the fly dataloading
@ilyes319
Merge pull request #64 from ACEsuit/52-matscipy-neighbour-list-as-def…
5ab28a6 
…ault

Make matscipy default neighbour list
@ilyes319
implement on the fly graph creation
e552cc5
@ilyes319
add hf5 test
5d90030
@ilyes319
fix stuff
511f591
@ilyes319
Merge pull request #99 from davkovacs/multi-GPU
fca0bb3 
Multi gpu
@ilyes319
fix import
56b3814
@ilyes319
add flags
8c0eb6f
@ilyes319
fix cpu
8bd47ec
@ilyes319
Update run_train.py
2009b0c
@ilyes319
add correct batching
0f3ed94
@davkovacs
debug
3b15205
ilyes319 and others added 26 commits March 28, 2024 12:30
@ilyes319
Merge pull request #359 from ACEsuit/repulsion
4a07e79 
Add multi-GPU, data parallelisation, pair repulsion and distance transforms.
@ilyes319
fix loading invariant foundation model
75b6b98
@ilyes319 @alinelena
add option to parse YAML file
31f2783 
Co-Authored-By: Alin Marin Elena <[email protected]>
@ilyes319
add option to keep isolated atoms in training set
7994fac
@ilyes319
fix parser
2be4eda
@ilyes319
add multi-gpu instructions and yaml to readme
e4984f2
@ilyes319
Update README.md
ca0af41
@ilyes319
remove non compatible type hint
251f07f
@ilyes319
Update mace.py
1c4f307
@ilyes319
no fullgraph compilation in calc
d108e71
@ilyes319
fix the full graph compilation
76c6a2b
@ilyes319
formatting of tools utils
ccdd8c6
@ilyes319
add better interface to finetuning
1299182
@ilyes319
add option to change E0 length
94e87c6
@ilyes319
fix the shift
522ce5e
@ilyes319
add extra preparation for ase compile
1973340
@ilyes319
add compile simplify for zbl and transform
d960694
@ilyes319
fix compilation for zbl and transform
06305cb
@ilyes319
fix the scaleshift fondation
a760a0a
@ilyes319
keep shift of foundation model
cd27696
@ilyes319
remove variable r0 for lammps
8d39791
@ilyes319
arsing of energy:forces for "energy" "forces" keys
e9fc037
@ilyes319
add option to load E0s from foundation model
c8e3d8b
@ilyes319
revert extract energy forces
8b38cda
@ilyes319
fix forces extraction
4240395
@ilyes319
fix formatting
ecc6e41
@ilyes319 ilyes319 merged commit e7d95f4 into main Apr 23, 2024
This was referenced Apr 23, 2024
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@stargolike stargolike mentioned this pull request May 5, 2024
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