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choderalab / pymbar-examples

Examples of applications of pymbar to various problems in simulation and experiment
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Separate Scripts and Libraries (3.0) #4

Open kyleabeauchamp opened 10 years ago

kyleabeauchamp commented 10 years ago

Eventually (3.0 release), IMHO we should move towards a clean separation of executable scripts and library calls. I think that will definitely help with code reuse and readability.

jchodera commented 10 years ago

Shouldn't this be in the pymbar repo issue tracker instead, rather than this repo of examples?

kyleabeauchamp commented 10 years ago

No. our examples need refactoring. On Apr 17, 2014 10:16 AM, "John Chodera" notifications@github.com wrote:

Shouldn't this be in the pymbar http://github.com/choderalab/pymbarrepo issue tracker instead, rather than this repo of examples?

— Reply to this email directly or view it on GitHubhttps://github.com/choderalab/pymbar-examples/issues/4#issuecomment-40718515 .

jchodera commented 10 years ago

Ah, good point. We had talked previously about having some general libraries for parsing, say, replica-exchange simulations, and separating that from the gromacs-specific readers.