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Restructure gschnet_qm9.yaml
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Use custom_data as default and override only relevant values in this config file (target class, several arguments, and target units).
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NiklasGebauer authored Oct 19, 2024
1 parent 3101ddf commit 8a0b048
Showing 1 changed file with 4 additions and 4 deletions.
8 changes: 4 additions & 4 deletions src/schnetpack_gschnet/configs/data/gschnet_qm9.yaml
Original file line number Diff line number Diff line change
@@ -1,10 +1,10 @@
defaults:
- custom_data
- _self_

_target_: schnetpack_gschnet.datasets.QM9Gen

placement_cutoff: ${globals.placement_cutoff}
use_covalent_radii: ${globals.use_covalent_radii}
covalent_radius_factor: ${globals.covalent_radius_factor}
datapath: ${run.data_dir}/qm9.db # data_dir is specified in train.yaml
data_workdir: ${globals.data_workdir} # is specified in yaml-file of the experiment
batch_size: 5
num_train: 50000
num_val: 5000
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