TREX-CoE / trexio_tools

Set of tools for trexio files
BSD 3-Clause "New" or "Revised" License
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pyscf to trexio converter #7

Closed kousuke-nakano closed 2 years ago

kousuke-nakano commented 2 years ago

I have added the pyscf-to-trexio converter (pyscf_to_trexio.py) and an example structure (water.xyz). This works only for open systems. The PBC implementation is in progress.

kousuke-nakano commented 2 years ago

remove this branch.