diff --git a/Yank/multistate/multistatereporter.py b/Yank/multistate/multistatereporter.py index 9bc2296b..a7d5022c 100644 --- a/Yank/multistate/multistatereporter.py +++ b/Yank/multistate/multistatereporter.py @@ -1438,7 +1438,8 @@ def _calculate_checkpoint_iteration(self, iteration): """ checkpoint_index, remainder = divmod(iteration, self._checkpoint_interval) if remainder == 0: - return checkpoint_index + # NetCDF variables can't be assigned using numpy integers. + return int(checkpoint_index) return None def _map_iteration_to_good(self, iteration):