nablaDFT
1name: GemNet-OC2dataset_name: test_opt # used for output database name3job_type: optimize4pretrained: GemNet-OC_train_large # name of pretrained split or 'null'5ckpt_path: null # path to checkpoint for training resume or test run6
7input_db: ./test_opt.db # relative path to input database8output_dir: ./traj_optimize # relative path to directory for output database9batch_size: 3210fmax: 1e-5 # condition for max norm of gradients11steps: 500 # number of optimization steps12device: "cuda:0"13
14defaults:15- _self_16- model: gemnet-oc.yaml17- calculator: pyg_calculator.yaml18- optimizer: batchwise_lbfgs.yaml19
20# need this to set working dir as current dir
21hydra:22output_subdir: null23run:24dir: .25original_work_dir: ${hydra:runtime.cwd}26
27seed: 2328