hungpham2017
commented
4 years ago - The k-mesh inputs needed for band structure calculations with CRYSTAL (d3 file) and VASP (KPOINTS file) are separated from their structure inputs. This PR updates tools to generate d3 and KPOINTS file (both implicit and explicit k-point list) in the web service.
- I tried to debug the new functions without deploying the whole web service on the local server. They ran just fine with a fake 'raw_data' and 'out_json_data' dict.
- Also, Travis failed for this commit for some reasons that are not relating to the new code lines. I am not sure if I missed something here?