Comments (3)
jsspencer
commented on July 19, 2024
This is too little information to try to reproduce. Is this with the TF or JAX implementation?
Either way, I suspect the issue is with your TF or JAX installation. Can you check that their tests pass, especially on GPU if you're using a GPU.
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KingDamLiu
commented on July 19, 2024
thanks!The problem is be solved!It's because that the version of pyscf package eeror!I installed 2.0 but it's need <2.0.
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jsspencer
commented on July 19, 2024
So it is -- I think you're hitting pyscf/pyscf#1095. I can reproduce this (the failing tests are all in train_test.py) once I upgraded pyscf to 2.0, with pyscf installed from PyPI. Using a previous version of pyscf or compiling pyscf from source worked for me.
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