search

pele-python / mcpele

Monte Carlo and parallel tempering routines built on the pele foundation
Other
20 stars 5 forks source link

add quench option for g(r) #74

Closed kjs73 closed 8 years ago

kjs73 commented 8 years ago

If If an optimizer is passed to g(r), this will quench the snapshot of coords before accumulating the distances to the g(r) histogram. This is intended to give the quenched g(r) mentioned here: http://dx.doi.org/10.1063/1.449840

smcantab commented 8 years ago

are we happy with this, can we merge?

kjs73 commented 8 years ago

Should be fine now. Confirm with @js850

js850 commented 8 years ago

I looked it over a while ago and it seemed OK. I didn't have any major issues, but I didn't look that closely. As Julian mentioned, implementing it as a flag rather than a new class might have been preferable, but it's not a big deal.

On Wed, 10 Feb 2016 at 14:24 Julian Schrenk notifications@github.com wrote:

Should be fine now. Confirm with @js850 https://github.com/js850

— Reply to this email directly or view it on GitHub https://github.com/pele-python/mcpele/pull/74#issuecomment-182395517.

kjs73 commented 8 years ago

I agree, it has been changed to a flag now. What do you think?

js850 commented 8 years ago

looks good to me

On Wed, 17 Feb 2016 at 13:52 Julian Schrenk notifications@github.com wrote:

I agree, it has been changed to a flag now. What do you think?

— Reply to this email directly or view it on GitHub https://github.com/pele-python/mcpele/pull/74#issuecomment-185211969.