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AttributeError: 'Mole' object has no attribute 'precision' #12

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yannnbingz opened this issue Mar 4, 2019 · 1 comment
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AttributeError: 'Mole' object has no attribute 'precision' #12

yannnbingz opened this issue Mar 4, 2019 · 1 comment

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@yannnbingz
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I have the latest PySCF 1.6 and mpi4pyscf, and run the following test:
OMP_NUM_THREADS=2 mpirun -np 2 python 01-parallel_hf.py
I get the following error:

Traceback (most recent call last):
File "/export/zgid/yanbing/softwareRepo/mpi4pyscf/init.py", line 32, in
mpi.pool.wait()
File "/export/zgid/yanbing/softwareRepo/mpi4pyscf/tools/mpi_pool.py", line 111, in wait
ans = self.function(*task) # task = worker_args
File "/export/zgid/yanbing/softwareRepo/mpi4pyscf/tools/mpi.py", line 486, in _init_on_workers
obj = cls(*args, **kwargs)
File "/export/zgid/yanbing/softwareRepo/pyscf/pyscf/pbc/df/mdf.py", line 331, in init
self.mesh = _mesh_for_valence(cell)
File "/export/zgid/yanbing/softwareRepo/pyscf/pyscf/pbc/df/mdf.py", line 302, in _mesh_for_valence
precision = cell.precision * 10
AttributeError: 'Mole' object has no attribute 'precision'
application called MPI_Abort(MPI_COMM_WORLD, 0) - process 1
sunqm added a commit to sunqm/mpi4pyscf that referenced this issue Mar 7, 2019
@sunqm
Fix cell deserialization error due to pyscf updates. (issue pyscf#12)
88861a8
sunqm added a commit that referenced this issue Mar 7, 2019
@sunqm
Merge pull request #13 from sunqm/master
d5937b8 
Fix issue #12. cell object deserialization error
@sunqm
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sunqm commented Mar 7, 2019

Fixed in commit 88861a8

@sunqm sunqm closed this as completed Mar 7, 2019
sunqm added a commit that referenced this issue Feb 4, 2024
@baopengbp @sunqm
add an occ-fft example (#26)
69a2b13 
* Fix cell deserialization error due to pyscf updates. (issue #12)

* Fix work_stealing_partition

* Update dump_flags api

* Add files via upload

* Add files via upload

* Update 01-parallel_krhf_occ.py

* Update 01-parallel_krhf_occ.py

* Update 01-parallel_krhf_occ.py

---------

Co-authored-by: Qiming Sun <[email protected]>
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@sunqm @yannnbingz