Closed kousuke-nakano closed 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.
remove this branch.
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.