Parallel-mol_dft example not working

[moritzgubler]

Hi @sunqm
Im am trying to use the mpi4pyscf plugin for pyscf and have just installed both packages with pip. The version of pyscf is 2.1.1 and the version of mpi4pyscf is 0.3.1.
When running the example 04-parallel_mol_dft.py I get the following error:
Traceback (most recent call last):
File "/home/moritz/.local/lib/python3.10/site-packages/mpi4pyscf/init.py", line 31, in
mpi.pool.wait()
File "/home/moritz/.local/lib/python3.10/site-packages/mpi4pyscf/tools/mpi_pool.py", line 111, in wait
ans = self.function(*task) # task = worker_args
File "/home/moritz/.local/lib/python3.10/site-packages/mpi4pyscf/tools/mpi.py", line 584, in _distribute_call
return fn(dev, args, **kwargs)
File "/home/moritz/.local/lib/python3.10/site-packages/mpi4pyscf/dft/rks.py", line 43, in get_veff
setup_grids(mf, dm)
File "/home/moritz/.local/lib/python3.10/site-packages/mpi4pyscf/dft/rks.py", line 114, in setup_grids
if abs(n-mol.nelectron) < rks.NELEC_ERROR_TOLn:
AttributeError: module 'pyscf.dft.rks' has no attribute 'NELEC_ERROR_TOL'
Do you have an idea what could cause this? The error is triggered by line 24: "mf.run()". Is it possible that the version of pyscf and mpi4pyscf are not compatible? If so which versions are compatible?

Thanks a lot for your help.

[BallisticBill]

Any updates on this issue?