More general spin support

Andrew-S-Rosen / mof_screen

High-throughput DFT of MOFs using ASE/VASP

MIT License

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More general spin support #7

Closed Andrew-S-Rosen closed 5 years ago

Andrew-S-Rosen commented 5 years ago

Allow spin_levels to take a matrix of floats representing the magmom to use for each atom and each trial spin. Each row represents an atom and each column is a trial spin. Also have an optional force_spin keyword that fixes NUPDOWN if True based on the sum of initial magmoms.

Andrew-S-Rosen commented 5 years ago

Now completed with https://github.com/arosen93/mof_screen/commit/dccbed5fa2ed17985e66a43740ad092e472889b5