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f15d29e | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 | _target_: onescience.datapipes.materials.mattergen.datamodule.CrystDataModule
_recursive_: true
properties: []
# Supported properties:
# - dft_bulk_modulus
# - dft_band_gap
# - dft_mag_density
# - ml_bulk_modulus
# - hhi_score
# - space_group
# - energy_above_hull
dataset_transforms:
- _target_: onescience.datapipes.materials.mattergen.dataset_transform.filter_sparse_properties
_partial_: true
transforms:
- _target_: onescience.datapipes.materials.mattergen.transform.symmetrize_lattice
_partial_: true
- _target_: onescience.datapipes.materials.mattergen.transform.set_chemical_system_string
_partial_: true
average_density: 0.05771451654022283 # atoms/Angstrom**3 : this is used in models/scripts/run.py to set lattice_limit_density
root_dir: ${oc.env:ONESCIENCE_DATASETS_DIR,/public/share/sugonhpcapp01/onestore/onedatasets}/matchem/mattergen/cache/alex_mp_20
train_dataset:
_target_: onescience.datapipes.materials.mattergen.dataset.CrystalDataset.from_cache_path
cache_path: ${data_module.root_dir}/train
properties: ${data_module.properties}
transforms: ${data_module.transforms}
dataset_transforms: ${data_module.dataset_transforms}
val_dataset:
_target_: onescience.datapipes.materials.mattergen.dataset.CrystalDataset.from_cache_path
cache_path: ${data_module.root_dir}/val
properties: ${data_module.properties}
transforms: ${data_module.transforms}
dataset_transforms: ${data_module.dataset_transforms}
num_workers:
train: 0
val: 0
batch_size:
# total batch size of 512, adjust for number of devices, nodes, and gradient accumulation
train: ${eval:'(512 // ${trainer.accumulate_grad_batches}) // (${trainer.devices} * ${trainer.num_nodes})'}
val: ${eval:'(512 // ${trainer.accumulate_grad_batches}) // (${trainer.devices} * ${trainer.num_nodes})'}
max_epochs: 2200
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