Skip to content

Add QCManyBody and GenOptKing harnesses #448

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Draft
wants to merge 19 commits into
base: master
Choose a base branch
from

Conversation

loriab
Copy link
Collaborator

@loriab loriab commented May 2, 2024

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

Copy link

codecov bot commented May 5, 2024

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).

❗ There is a different number of reports uploaded between BASE (3b9ed2a) and HEAD (4799b9e). Click for more details.

HEAD has 1 upload less than BASE | Flag | BASE (3b9ed2a) | HEAD (4799b9e) | |------|------|------| ||2|1|
Additional details and impacted files

@loriab loriab changed the title test CI with changelog Add QCManyBody and GenOptKing harnesses May 7, 2024
@loriab loriab mentioned this pull request Jan 14, 2025
2 tasks
@loriab loriab marked this pull request as draft January 14, 2025 23:48
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

Successfully merging this pull request may close these issues.

1 participant