Add support for constraints

Andrew-S-Rosen / mof_screen

High-throughput DFT of MOFs using ASE/VASP

MIT License

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Closed Andrew-S-Rosen closed 5 years ago

Andrew-S-Rosen commented 6 years ago

Currently, there is no option to specify constraints during relaxation jobs. This feature should be added.

Andrew-S-Rosen commented 5 years ago

Closing this issue as "out of scope", in part because it is too cumbersome to address in a high-throughput manner using the current code structure.