Giters

Becksteinlab / GromacsWrapper

GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).

Home Page:https://gromacswrapper.readthedocs.org

Geek Repo:Geek Repo

Github PK Tool:Github PK Tool

cbook.grompp_qtot broken with Gromacs 5

orbeckst opened this issue · comments

commented

cbook.grompp_qtot fails because -doc grompp wrapper that only warns on failure but does not raise :exc:GromacsErroris passed as an argument togrompp`

commented

Closed with #90.