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TREX-CoE / trexio_tools

Set of tools for trexio files
BSD 3-Clause "New" or "Revised" License
18 stars 8 forks source link

PySCF to TREXIO converter is broken #31

Closed q-posev closed 9 months ago

q-posev commented 11 months ago

@kousuke-nakano GitHub CI is failing to convert from PySCF to TREXIO in the latest CI. Can you have a look at it?

kousuke-nakano commented 10 months ago

Dear @q-posev, yes, sure I am trying to fix it now.

kousuke-nakano commented 10 months ago

Dear @q-posev, OK, I got it. The problem seems to be due to the major update of PySCF. I generated the PySCF checkpoint files using v2.0.1. It seems compatible with versions up to v2.3.0 (#54), while PySCF-2.4.0 installed in the failed workflow (#60) cannot read it correctly. Let's replace the checkpoint files with those generated by the latest version or install PySCF < = 2.3.0 in the workflow.

q-posev commented 10 months ago

Dear @kousuke-nakano, Thanks for having a look so fast!

If you want, we can generate PySCF checkpoint files in the CI too. Is it a lot of work to make the converter compatible with the latest PySCF? We can do an if/else to execute different code depending on PySCF version. Let me know what you prefer.

kousuke-nakano commented 10 months ago

Dear @q-posev Sorry for my late reply. I have fixed this bun in #32.

If you want, we can generate PySCF checkpoint files in the CI too.

I think it is possible for water.chk, but not for diamond.chk since the PBC calculations are too heavy to do in the CI. So, it seems better to add an if/else to execute different code depending on PySCF version