[WIP] Support general ASE Calculator for general MLIP MD simulations

[chiang-yuan]

Summary

Given that some of the popular MLIPs lean on ASE Calculator, this PR aims to add ASE Calculator support for MD simulations in a similar manner to #134 and #489. The design is similar to existing forcefield but allows user to pass any subclass of ASE Calculator and run various of dynamics supported by ASE MD module.

The design should be kept general and abstract so that we can avoid code duplication and won't need to add more ASE-based MLIPs in the future. This actually makes more sense than the existing relaxation implementation where most of them run ASE calculator as Relaxer at the bottom level. By doing so we can also ensure that all the MLIPs fairly run on the same settings of dynamics .

TODO

• Add support for temperature and pressure schedules (T/P ramp, non-linear temperature schedule, shear external pressure, etc.)
• For NPT ensemble, add mask and dyn.set_fraction_traceless(0)
• Custodian and ASEJob
• MultiMDMaker
• test

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[JaGeo]

I just want to mention this pull request here #722 as it is very much related.

[chiang-yuan]

Ahhh okay sorry I didn’t look into the current PR. Will coordinate with @esoteric-ephemera then.

[chiang-yuan]

Duplicate of #722

[utf]

@chiang-yuan are you able to look at #722 and let me know if this PR captures everything you wanted to achieve here?

If so, can this be closed?

[chiang-yuan]

@utf yes I have added the code in #722 instead of this one, so this could be closed