Common problems¶
Hanging when using ProcessPoolExecutor¶
(Written 05/12/2021)
If you use concurrent.futures.ProcessPoolExecutor
, then you cannot use openMP within pyscf
. Fixes:
Set the environment variable
export OPENMP_NUM_THREADS=1
before runningInstead use
loky.get_reusable_executor
(you have to install the loky package)Instead use
mpi4py.futures.MPIPoolExecutor