Feature/batched nvt nose hoover

[thomasloux]

Summary

Add support for batch systems for NVT Nosé Hoover #262
Add tests: batched systems, identical results for batched systems and independent single run (with same initial state, most importantly the momenta).

I've also carefully checked that the behaviour is the same as the previous non batched implementation.

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[thomasloux]

@orionarcher You can review, normally there are not big changes ! Let me know if you want me to modify some parts

[abhijeetgangan]

@thomasloux Thanks for the PR. I will take a look at it once we merge the API changes.

[orionarcher]

Awesome work @thomasloux! I am not enough of a physicist to validate the integration logic but the code and API both look clean aside from a couple nits.

[thomasloux]

By the way, I probably broke the npt nosé hoover. So I need to adapt in the same way the integrator.

[thomasloux]

Hey @abhijeetgangan, I've merged the API change. Tests are passing. Note: we may want to add a test for we hardcode the value of a simulation with all integrators that we have to check that we don't change the results among versions.

[abhijeetgangan]

Thanks a lot @thomasloux . I will go through it this weekend. For the tests; I agree that we need another check other than the stability checks. We could have numerical values of MD averages. I would also like to have integration tests comparing the values with LAMMPS. Could be a script that runs in CI with bunch of assertions.