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Add QCManyBody and GenOptKing harnesses

Open loriab opened this issue 1 year ago • 1 comments

Description

Most of this is now covered in #466 — calling QCManyBody as a procedure and letting it call QCEngine programs for its inputs. This allows interaction energies or many-body expansions to arbitrary order with none, counterpoise, or VMFC basis set superposition error corrections. The "genopt" part is letting geometry optimizers act on a counterpoise-corrected gradient. This requires the OptimizationInput qcschema to specify manybody directions instead of single-point directions. This was handled through a "GeneralizedOptimizationInput/Result" for the QCManyBody paper, requiring schema in QCManyBody repo and geometric and optking harnesses here. But QCSchema v2 is going to handle this cleanly, so we're not going to push the genopt into master here.

Changelog description

Status

  • [ ] Code base linted
  • [ ] Ready to go

loriab avatar May 02 '24 05:05 loriab

Codecov Report

Attention: Patch coverage is 35.23810% with 136 lines in your changes missing coverage. Please review.

Project coverage is 46.31%. Comparing base (3b9ed2a) to head (4799b9e).

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Additional details and impacted files

codecov[bot] avatar May 05 '24 23:05 codecov[bot]