jszopi / repESP

Reproducing molecular ESP from partial charges and more
GNU General Public License v3.0
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Implement scripts using library v0.2 #24

Open jszopi opened 5 years ago

jszopi commented 5 years ago

Scripts currently use the legacy library code i.e. v0.1. Some scripts can be implemented using v0.2.0, others will need the features listed in issue #21. These two issues may be competing for resources, as implementing the scripts will be a good self-test for the library. However, with version v0.2 already released, any breaking changes should be held off until v0.3 anyway.

It would be good to implement scientist-style experiments between the old and new implementations. The selected test cases should then be preserved as acceptance tests for both the library and the scripts.