Quantum-Accelerators / quacc

quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
https://quantum-accelerators.github.io/quacc/
BSD 3-Clause "New" or "Revised" License
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Add support for dynamically changing settings with an activated workflow engine (v2) #2277

Closed Andrew-S-Rosen closed 1 week ago

Andrew-S-Rosen commented 1 week ago

This PR is a collaboration with @honghuikim. It is a continuation of #2163 that addresses changes introduced in #2276. For additional history on this PR, please refer to #2163.

The focus of this PR is to enable dynamic changing of Pydantic model settings when using an active workflow engine. This is achieved, in large part, through a new settings_swap keyword argument to the decorator.

Closes #2147.

codecov[bot] commented 1 week ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 99.04%. Comparing base (e3703f8) to head (7a67ae4).

:exclamation: Current head 7a67ae4 differs from pull request most recent head e401bd1

Please upload reports for the commit e401bd1 to get more accurate results.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #2277 +/- ## ======================================= Coverage 99.03% 99.04% ======================================= Files 82 82 Lines 3431 3447 +16 ======================================= + Hits 3398 3414 +16 Misses 33 33 ```

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