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Move minimize to simulation#83

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mariacm12 wants to merge 6 commits into
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move-minimize-to-simulation
Open

Move minimize to simulation#83
mariacm12 wants to merge 6 commits into
mainfrom
move-minimize-to-simulation

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@mariacm12 mariacm12 commented Jul 30, 2025

Description

Move the minimize_structure function from spectrum to simulation to eliminate unnecessary dependencies. Should solve #81

Todos

Notable points that this PR has either accomplished or will accomplish.

  • Move function to simulation.simulate
  • Make cli option for minimizing pdb complexes
  • Adjust testing
  • Delete openmm-related dependencies from spectrum yaml file

Questions

  • Question 1 ..

Status

  • Ready to go

Developers certificate of origin

@mariacm12 mariacm12 linked an issue Jul 30, 2025 that may be closed by this pull request
@apayne97 apayne97 added this to the release 0.2 milestone Aug 5, 2025
@apayne97 apayne97 removed this from the release 0.8 milestone Aug 19, 2025
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Move minimization function of spectrum to simulation

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