Irfan Alibay
Irfan Alibay
It's quite common to need to dry run a bunch of transformations before submitting them for simulations properly. Amongst other things, it allows you to do a quick sanity check...
We need unit tests for the Boresch restraints factory.
When passing user selections for restraint atoms, we should check that they are sensible. This includes: * Does the selection satisfy our checks for that restraint. * Does the selection...
Add tests to check that the lambda schedule is properly applied. Context: we are applying restraints the wrong way around.
**Describe the bug** If you run a short simulation, there is a risk that you might end up with a situation where 10% of the simulation has too few samples...
My small laptop can't run tests because they take too long :( ## Developers certificate of origin - [x] I certify that this contribution is covered by the MIT License...