.gitignore

# stdout/stderr
**.stderr
**.stdout

# pytorch checkpoint files
**.th
**.pt

# log, csv, png
**.csv
**.log
**.png

# archived files/directories
**_obsolete/

# debug
**debug/

# Dgl graphs
openff-default/01-create-dataset/Dataset/rna-diverse/
openff-default/01-create-dataset/Dataset/rna-nucleoside/
openff-default/01-create-dataset/Dataset/rna-trinucleotide/
openff-default/01-create-dataset/Dataset/spice-des-monomers/
openff-default/01-create-dataset/Dataset/spice-dipeptide/
openff-default/01-create-dataset/Dataset/spice-pubchem/
openff-default/01-create-dataset/OptimizationDataset/gen2/
openff-default/01-create-dataset/OptimizationDataset/pepconf-dlc/
openff-default/01-create-dataset/TorsionDriveDataset/gen2-torsion/
openff-default/01-create-dataset/TorsionDriveDataset/protein-torsion/

# large files
openff-default/02-train/merge-data/openff-2.0.0_filtered/
openff-default/02-train/merge-data/openff-2.0.0/

# others
openff-default/02-train/joint-improper-charge/charge-weight-1.0/copy_model_as_release.sh
openff-default/02-train/joint-improper-charge/charge-weight-1.0/lsf-submit-extend.sh
openff-default/02-train/joint-improper-charge/charge-weight-1.0/eval/pkl/
openff-default/02-train/joint-improper-charge/charge-weight-0.1/
openff-default/02-train/merge-data/notebook/