__pycache__/
test/__pycache__/
.DS_Store
.idea/
*out
*npz
/test/CF3I/ued.txt
/test/H2/ued.txt
/test/cyclobutanone/ued_diff.txt
/test/H2/xrd_elastic.txt
/test/H2/xrd_inelastic.txt
*diff.txt
*PDF.txt
