Closed ltalirz closed 3 years ago
If the pockets in a system were not clearly separated from the channels, zeo++ could go into into infinite loops.
Note: Without this fix, enabling blocked pockets here: https://github.com/ltalirz/aiida-zeopp/blob/1c4c5dbec8b6383f902d01ba8aa7efc19bfc2af0/examples/example_01.py#L29-L36 makes zeo++ run forever (instead of 20s)
If the pockets in a system were not clearly separated from the channels, zeo++ could go into into infinite loops.
Note: Without this fix, enabling blocked pockets here: https://github.com/ltalirz/aiida-zeopp/blob/1c4c5dbec8b6383f902d01ba8aa7efc19bfc2af0/examples/example_01.py#L29-L36 makes zeo++ run forever (instead of 20s)