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Issues list

Add tests for different charge backends, e.g. NAGL
#63 opened Oct 7, 2024 by hannahbaumann
Adding single point energy test
#62 opened Oct 7, 2024 by hannahbaumann
Unpin openff interchange version after new interchange release
#61 opened Oct 7, 2024 by hannahbaumann
Expose full settings API in docs
#55 opened Sep 30, 2024 by IAlibay
top and gro are unintuitive setting names & locations
#52 opened Sep 29, 2024 by IAlibay
Switch to a src layout style
#51 opened Sep 28, 2024 by IAlibay
1
@hannahbaumann
Review engine settings for gmx mdrun
#49 opened Sep 27, 2024 by hannahbaumann
Add support for virtual sites once they are supported in Interchange
#48 opened Sep 26, 2024 by hannahbaumann
Catch and report errors on execution
#44 opened Sep 24, 2024 by IAlibay
Add MD protocol integration test
#41 opened Sep 24, 2024 by IAlibay MVP
1
@hannahbaumann
Add gather tests
#39 opened Sep 24, 2024 by IAlibay MVP
1
@hannahbaumann
Add tests where you have missing files being message through to _run_gromacs
#37 opened Sep 24, 2024 by IAlibay MVP
Avoid bare asserts (in _run_gromacs)
#36 opened Sep 24, 2024 by IAlibay MVP
Have tests that check that the outputs of the SetupUnit are sensible and expected
#35 opened Sep 24, 2024 by IAlibay MVP
Add tests for MDP writing
#32 opened Sep 24, 2024 by IAlibay
Validate gmx executable + tests
#28 opened Sep 24, 2024 by IAlibay MVP
Write alternate GromacsMDRunUnit that used the gmxapi instead of subprocess
#21 opened Sep 23, 2024 by hannahbaumann
We need integrator_settings for creating the OpenMM system, but they may confuse the user as they are not used in the simulations
#20 opened Sep 23, 2024 by hannahbaumann
1
Review unit conversion with changes in openff-models
#14 opened Sep 19, 2024 by hannahbaumann
Figure out how to serialize interchange as json
#4 opened Jul 11, 2024 by hannahbaumann
1
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