Anton Kozhevnikov

@mtaillefumier I'm trying to formalize the JSON input schema for the U,V correction parts. We need to provide 1) on-site iteration terms 2) off-site interactions. My first attempt looks like...

of course, I completely forgot about the the displacements! ``` { "U": [{ "atom_type": "Fe", "l": 2, "U": 4.0 }, { "atom_type": "Fe", "l": 1, "U": 1.0 } ], "V":...

U is a list of on-site interactions, V is a list of off-site interactions. For V, is ``` "l": [2, 1] ``` self-evident?

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agree

bors try

This CI/CD can be tricky here. New code used simple features of c++17. We first need to upgrade the base image to cuda11 to switch to c++17.

bors try

A valid point. But the case `GPU is here, but run on CPU` is mostly for debug purpose. It should not be used in production. The more likely case `code...

Agree. But this happens very early in the sirius::initialize(). This function should get information about CPU device as soon as possible. We can pass the information found in the command...