google-deepmind / ferminet

An implementation of the Fermionic Neural Network for ab-initio electronic structure calculations
Apache License 2.0
721 stars 120 forks source link

KeyError raised after burn-in MCMC steps #73

Closed Yangcn1995 closed 5 months ago

Yangcn1995 commented 5 months ago

Dear authors Currently I meet some problems when I run ferminet, when burn-in MCMC steps completed, it raises an error occurred in kfac_jax/_src/tag_graph_matcher.py, line 674. It is 'KeyError: a', the detail is in attached file 'error.json', please check it.

error.json

Then we try to print 'env' and 'var', we find the keys in variable 'env' changed, that is the reason we meet the error, the detail is in attached file 'error-print.json', please check it.

error-print.json

Could you please give us any advice to solve this problem?

Here is our environment:

channels:

Regards Qinmeng

jsspencer commented 5 months ago

You are using kfac-jax 0.0.2 from 2022 and jax 0.4.23 (from Dec 2023). The two are almost certainly not compatible. Please try with a more recent version of kfac-jax.