Use ASE/VASP calculators

chaszg / phystone

Computational Alchemy for catalyst screening

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Open karthipitt opened 5 years ago

karthipitt commented 5 years ago

Instead of vasp_setup.py, modify code to use in-built ase calculators.

karthipitt commented 5 years ago

Read total energies through ASE/VASP instead of read_oszicar.py