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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testing: more detailed integration tests #478

Open jmbuhr opened 1 month ago

jmbuhr commented 1 month ago

Our runmanager iterator allows us to step through one by one like this: https://github.com/graeter-group/kimmdy-examples/blob/2b2b8fd5b1c579a0dc17df6a5ca39e8feec47599/wip.qmd#L174-L250

We should use the same approach to write tests for complete kimmdy runs that also test assertions during after each task instead of only checking the log at the end.

_Originally posted by @jmbuhr in https://github.com/graeter-group/kimmdy/pull/476#discussion_r1743342589_