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graeter-group / kimmdy

Reactive MD pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)
https://graeter-group.github.io/kimmdy/
GNU General Public License v3.0
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failing tests #268

Closed jmbuhr closed 1 year ago

jmbuhr commented 1 year ago

last currently failing tests: https://github.com/hits-mbm-dev/kimmdy/actions/runs/6124770767/job/16625392110#step:4:4179

ERROR plugins/default_reactions/test_default_reactions.py::test_fail_lookup_bondprm
ERROR plugins/default_reactions/test_default_reactions.py::test_lookup_bondprm
ERROR plugins/default_reactions/test_default_reactions.py::test_lookup_atominfo
ERROR plugins/default_reactions/test_default_reactions.py::test_morse_transition_rate
FAILED plugins/default_reactions/test_default_reactions.py::test_get_recipe_collection

would be nice to reach a green state so that we have a state to maintain for each PR.

ehhartmann commented 1 year ago

These are not the last failing tests, because many of the skipped ones would also fail. For developing, we should only merge the PR if all tests are passing and none are skipped. At the moment the skipped tasks are breaking too often even though they test important features of kimmdy. Also, we should get used to the fact that conda is required for kimmdy. I don't think there is a way around it because we need cuda.

ehhartmann commented 1 year ago

Solved in #275