Add solvent interface placement code #765
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…unami enumeration (#764) * adding new notebook for using fairchem models with NEBs * adding md tutorials * blocking code cells that arent needed or take too long
Codecov ReportAttention: Patch coverage is
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lbluque
requested changes
Jul 24, 2024
lbluque
previously approved these changes
Jul 30, 2024
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OC code is currently limited to adding single/multi adsorbates on clean surfaces. This PR extends this functionality to more complicated interfaces. Specifically - the inclusion of solvents and ions.
Solvent placement utilizes
packmoland components from https://github.com/henriasv/molecular-builder/tree/master.Also squeezed in a change to
Slab.from_bulk_get_random_slabto speed up that generation by ~2x. Rather than enumerating all slabs then sampling randomly, enumerate just the miller indices then construct a slab from that instead.