Andrew-S-Rosen / mof_screen

High-throughput DFT of MOFs using ASE/VASP
MIT License
25 stars 11 forks source link

Remove legacy hard-coded areas #1

Closed Andrew-S-Rosen closed 6 years ago

Andrew-S-Rosen commented 6 years ago

To make this workflow backwards-compatible with prior calculations I've performed, there are some hard-coded variables that should be changed before starting a new project and/or before public distribution. Currently, this includes:

screen.run_screen: Search for "for legacy reasons". Simply delete these lines.