Add simple example - Githubissues

pele-python / mcpele

Monte Carlo and parallel tempering routines built on the pele foundation

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Add simple example #59

Closed kjs73 closed 9 years ago

kjs73 commented 9 years ago

This adds a playground (like in pele) with a simple example of a fluid of HS-WCA particles. They are thrown into a box uniformly, then a minimum is found running LBFGS and from there the radial distribution function is measured by Monte Carlo. An index issue in g(r) printing is fixed. An option to suppress MC input warning is added.

js850 commented 9 years ago

I never really liked the pele playground idea. It was the best solution we could find for incorporating partially completed work in the repository. The biggest problem with it is importing

from playground import MyClass

there would be no way of specifying pele playground vs mcpele playground.

If you can avoid introducing the playground that would be good. If you have a stable working example it should just go in the examples folder.

kjs73 commented 9 years ago

OK, the playground folder was now re-named to examples. Probably I did not fix the problem because there would then be the same issue with the pele-examples folder. Should the examples folder here have a different name, like mc_examples? OK, I can also just get rid of that script, it is not an amazing example anyway.

js850 commented 9 years ago

no, examples is fine. There should be no case where you import from the examples folder. It is a set of scripts, not a library. The problem arises if you put extensions to the library in playground.

kjs73 commented 9 years ago

OK, perfect.