nablaDFT

1
# Global variables
2
name: GemNet-OC
3
dataset_name: dataset_test_conformations_tiny
4
max_steps: 1000000
5
warmup_steps: 0
6
job_type: test
7
pretrained: null # name of pretrained split or 'null'
8
ckpt_path: null # path to checkpoint for training resume or test run
9

10
# Datamodule parameters
11
root: ./datasets/nablaDFT/${.job_type}
12
batch_size: 32
13
num_workers: 8
14

15
# Devices
16
devices: [0]
17

18
# configs
19
defaults:
20
  - _self_
21
  - datamodule: nablaDFT_pyg_test.yaml  # dataset config
22
  - model: gemnet-oc.yaml  # model config
23
  - callbacks: default.yaml  # pl callbacks config
24
  - loggers: wandb.yaml  # pl loggers config
25
  - trainer: test.yaml  # trainer config
26

27
# need this to set working dir as current dir
28
hydra:
29
  output_subdir: null
30
  run:
31
    dir: .
32
original_work_dir: ${hydra:runtime.cwd}
33

34
seed: 23
35