search

lab-cosmo / i-pi-dev_archive

Development version of i-PI
21 stars 12 forks source link

Fast forward langevin #243

Closed dilkins closed 5 years ago

dilkins commented 5 years ago

Fast-forward langevin thermostat included (code cleaned up a little from previous version), as well as Lennard-Jones polymer driver code

OndrejMarsalek commented 5 years ago

@ceriottm, I am not sure what your plans are for cosmo-epfl/i-pi-dev after the cleanup of i-pi/ipi, but would it possibly be better to hold pull requests for whole new features until it's ready? It could then go directly there using the new mechanism. You can of course still merge it here but my impression is that it just adds to the volume of code the be synced by hand between cosmo-epfl/i-pi-dev and the new repo.

dilkins commented 5 years ago

@OndrejMarsalek Because we've included the fast-forward Langevin in the i-pi v2 paper, we need to merge it asap into the main repository; and, we're doing this on i-pi-dev because i-pi/i-pi hasn't been cleaned up yet.

OndrejMarsalek commented 5 years ago

I might have misunderstood @ceriottm, then, I thought i-pi/i-pi will be the "main repository" for the v2 paper.

ceriottm commented 5 years ago

@OndrejMarsalek - so I gathered i-pi/i-pi will be the post-v2 repo. however this is a feature that is mentioned in the i-pi v2 paper so it should go in ASAP. I thought that given we'll erase all the history from i-pi v2 it was better to merge it here first, and then merge dev/master to main/master. As soon as the history clearing will be done, I'll make a new COSMO fork and do all the PR from there.