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.:
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if gromacs_path is None: |
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gromacs_path = _get_gromacs_dir() |
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m = { |
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"GROMACS_PATH": _get_gromacs_dir(), |
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"show_warnings": show_warnings, |
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"parallel": parallel, |
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"ignore_topology_frame": ignore_topology_frame, |
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} |