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fix: Remove the assumption that residuetypes are available #446

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FAILED tests/test_integration.py::test_integration_whole_run[test_integration/charged_peptide_homolysis_hat_naive] - subprocess.CalledProcessError: Command 'gmx mdrun -s equilibrium.tpr -cpi equilibrium.cpt -x equilibrium.xtc -o equilibrium.trr -cpo equilibrium.cpt -c equilibrium.gro -g equilibrium.log -e equilibrium.edr -px equilibrium_pullx.xvg -pf equilibrium_pullf.xvg -ro equilibr...
FAILED tests/test_integration.py::test_integration_restart[test_integration/alanine_hat_naive] - RuntimeError: Called restart task. This task is only for finding the restart point in the sequence and should never be called!
FAILED tests/test_kmc.py::test_rf_kmc_calculation - AssertionError: assert Recipe(recipe...=[(0.0, 0.0)]) == Recipe(recipe... (6.0, 10.0)])
============================================================================================================== 3 failed, 103 passed, 3 warnings in 241.19s (0:04:01) ========

@jmbuhr jmbuhr mentioned this pull request Jul 8, 2024
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I think the assertion in test_kmc.py has to be changed to contain the improved values we get now. My kimmdy is on fast, so I can't do it this week.

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jmbuhr commented Jul 9, 2024

Right, I also think it's mostly just an outdated assumption of the test, not something actually broken.

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jmbuhr commented Nov 5, 2024

@ehhartmann Is this still relevant or already fixed in another place?

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