Add generic high throughput calculations #169
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ElliottKasoar
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ElliottKasoar
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This was referenced Nov 29, 2024
alinelena
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Abstract implementation of #147
I thought it might make sense to make a separate PR, as #147 has some potentially useful, but unused utility functions, among other things, but I've tried to keep the immediately relevant changes.
This takes converts the high throughput geomopt into a more abstract WorkGraph builder, so we can pass any calculation that expects a structure, currently tested for
singlepointandgeomopt.One change, maybe for a later PR, could be to also allow list of AiiDA output structures, as it would be useful to be able to chain these together e.g.
janus descriptors-> data reduction -> high throughput singlepoint on reduced set of structures.