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biklooost / PROPhet

PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches
GNU General Public License v3.0
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docs feature request: sample input files for other codes #5

Closed EfremBraun closed 6 years ago

EfremBraun commented 6 years ago

Would it be possible to get sample input files for Quantum Espresso and FHI-AIMS? The code's tutorial gives sample input files for VASP, but I'm planning on running it with a different code (CP2K, actually) and it'd be helpful to have other input files to help me understand how to write CP2K.cpp in the context of VASP.cpp, QE.cpp, and FHIAIMS.cpp. It'd probably also be helpful to people who want to use those other codes.

It might be helpful also to have a sample LAMMPS input file. I was able to get it working pretty fast, but it might help others.

levilentz commented 6 years ago

Hello Efrem,

We had emailed about this directly, but for other users: we will be releasing a new code that has a custom PROPhet XML file type.

Cheers,

Levi