Reactive MD pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)
GNU General Public License v3.0
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test_morse_transition_rate (homolysis tests) fails on CI but not locally #197
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jmbuhr closed 1 year ago
> assert all(np.isclose(k_array, k_ref))
https://github.com/hits-mbm-dev/kimmdy/actions/runs/5831559782/job/15815211115