chtchelkatchev
chtchelkatchev
After installing the latest version of atomate2, I noticed a big change in the results of elastic stress tensor calculations, compared to the results found in the previous version: diagonal...
Can calphy work with triclinic crystal system? For such a system, a "tri" thermostat in lammps is needed. I see only "iso" and "aniso" in the documentation...
Hello! I have been trying to run the GDI calculation in the latest DPTI version from "examples/gdi" and I'm running into an issue. One step in the process (task.000000) completed...