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Csse layout opt/td #461

Merged
merged 7 commits into from
Dec 16, 2024
Merged

Csse layout opt/td #461

merged 7 commits into from
Dec 16, 2024

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loriab
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@loriab loriab commented Dec 2, 2024 •
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Description

Changelog description

  • counterpart to Csse layout opt/td QCElemental#363 that implements the v2 Opt and TD schemas in procedure harnesses. pyberny and nwchemopt and torsiondrive get expressed wholly in v2. optking and geometric are v2 on the outside but then convert to v1 since the external program speaks v1 natively.
  • expand some testing of optimization procedures to cover optimizer choices more fully.

Status

  • Code base linted
  • Ready to go

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codecov bot commented Dec 2, 2024 •
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Codecov Report

Attention: Patch coverage is 96.76113% with 8 lines in your changes missing coverage. Please review.

Project coverage is 82.43%. Comparing base (0642655) to head (eef6a46).
Report is 10 commits behind head on next2024.

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@loriab loriab mentioned this pull request Dec 13, 2024
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@loriab loriab marked this pull request as ready for review December 13, 2024 06:11
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loriab commented Dec 13, 2024

Requesting review @davidbrownell, @krachwal, @rfievet, @ketanbj, @varun646, @jyoung3131

@loriab loriab merged commit 457299c into MolSSI:next2024 Dec 16, 2024
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loriab added a commit that referenced this pull request Jan 18, 2025
@loriab
Csse layout opt/td (#461)
c8d41a5 
* review comments

* opt working

* torsiondrive converted to v2

* misc

* one bug

* hopefully fix bug

* forgive optking again
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@davidbrownell davidbrownell davidbrownell approved these changes

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@loriab @davidbrownell