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lab-cosmo / i-pi-dev_archive

Development version of i-PI
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added example of i-PI + Yaff #189

Closed JelleWieme closed 6 years ago

JelleWieme commented 7 years ago

I have added an example of an i-PI simulation in which Yaff is used to evaluate the forces.

ceriottm commented 7 years ago

So does this mean that Yaff now has stable i-PI hooks? Give me a link to the homepage so I can add it to the supported codes on http://ipi-code.org/

JelleWieme commented 7 years ago

Yaff itself is more like a library, and to do simulations one runs a small script. The example that I added here is an illustration of this. Here, only the ForceField part is used to calculate the forces and energy.

The link to Yaff: http://molmod.github.io/yaff/

ceriottm commented 7 years ago

Uhm. One could use this as a demo of calling a forcefield directly, like having a FFYaff object that is used a bit like FFLennardJones or FFDebye. This would remove the need for sockets. Downside: no more parallel execution. Upside: we can try python MPI to make it parallel. In short let me know if you intend to try this (in which case I'll wait) or not (in which case I'll merge). Thanks

JelleWieme commented 7 years ago

Ah yes, that could be interesting. I will try to add a FFYaff object, so you don't have to merge it yet.

venkatkapil24 commented 6 years ago

@JelleWieme : Hey. Do you think NVT, NPT and NST have been validated for the FFYaff?

ceriottm commented 6 years ago

This seems mature enough - further fixes can go in directly in master