The sire.load function will try to work out the GROMACS share path at runtime and will download some standard GROMACS files if the path isn't found. This results in a hang if GROMACS isn't installed and the user has no internet connection. This happens even when the user explicitly passes the gromacs_path to the function, since _get_gromacs_dir is incorrectly called twice, i.e.:
|
if gromacs_path is None: |
|
gromacs_path = _get_gromacs_dir() |
|
|
|
m = { |
|
"GROMACS_PATH": _get_gromacs_dir(), |
|
"show_warnings": show_warnings, |
|
"parallel": parallel, |
|
"ignore_topology_frame": ignore_topology_frame, |
|
} |
The
sire.loadfunction will try to work out the GROMACS share path at runtime and will download some standard GROMACS files if the path isn't found. This results in a hang if GROMACS isn't installed and the user has no internet connection. This happens even when the user explicitly passes thegromacs_pathto the function, since_get_gromacs_diris incorrectly called twice, i.e.:sire/src/sire/_load.py
Lines 442 to 450 in 208c15f