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[WIP] Add NEB, ApproxNEB jobs / workflows #1007

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@esoteric-ephemera esoteric-ephemera commented Oct 4, 2024

Adding NEB workflows and schemas for VASP / ASE / MLFF. This hopefully brings atomate2 to full parity with the feature set of atomate

@hmlli is leading the port of ApproxNEB flows for VASP

Very open to suggestions, particularly for document schema structure

Key updates:

  • Generic NEB schemas (one for single-barrier/hop NEB, one for combined pathways)
  • Different VASP run logic / makers / validators for NEB jobs
  • Parsing of VASP output handled by new NebTaskDoc class in emmet

To-do:

  • Better parsing of NEB outputs (collated into container doc with analysis of barrier)
  • ASE NEB optimizer
  • Subclass ASE NEB for MLFF
  • Tests

@esoteric-ephemera esoteric-ephemera changed the title [WIP] Add NEB jobs / workflows [WIP] Add NEB, ApproxNEB jobs / workflows Oct 14, 2024
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