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SPARC-X / SPARC-X-API

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Pass initial magnetic moments from ASE atoms object to SPARC #54

Closed ltimmerman3 closed 2 weeks ago

ltimmerman3 commented 1 month ago

Is your feature request related to a problem? Please describe. Currently, the initial magnetic moments attached to ASE atoms objects do not appear to get written to the appropriate place in the .ion file.

Describe the solution you'd like It would be nice to have this information able to be passed via the socket and via SparcBundles

Additional context This seems to be quite important as the initial guess for spin/magnetic moment can have a very large impact on the ground state solution. I recognize that there may be some nuance to how SPIN is handled/considered in SPARC and how the atomic magnetic moments are defined, but I think some solution needs to be implemented.

ltimmerman3 commented 2 weeks ago

Resolved with #61 and updates to dev_SPARC and SPARC