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akalpokas
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Mar 5, 2026
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Thanks for this! I have checked that for the |
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This PR closes #124 by using the new
sire.mol.dynamics.current_energies()method, rather than extracting the current energies from the last row of the energy trajectory, which grows linearly in time. This requires OpenBioSim/sire#403 to be merged first.(The diff is larger than necessary since I also bumped the pre-commit version and autoformatted.)
@akalpokas