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choderalab / YankTools

Test systems for Yank
GNU General Public License v2.0
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[WIP] Organization of package contents so that `import testsystems` behaves as expected. #8

Closed jchodera closed 10 years ago

jchodera commented 10 years ago

Ideally, we'd like from testsystems import TestSystemName to behave correctly from both inside the openmm-testsystems/testsystems/ directory (for ease of debugging) and outside after installing via setup.py (for use).

I've started to work on this by renaming test_systems.py -> testsystems.py and creating an __init__.py, as well as editing the setup.py, but it isn't quite there yet. Everything runs fine within the openmm-testsystems/testsystems/ directory, but after installation, import testsystems; help(testsystems) doesn't list the available test systems in the docstring.

kyleabeauchamp commented 10 years ago

Well, are we merging yours or mine?

jchodera commented 10 years ago

Do you have a PR WIP in progress? I somehow missed that!

kyleabeauchamp commented 10 years ago

https://github.com/choderalab/openmm-testsystems/pull/6

jchodera commented 10 years ago

Let's deprecate this one. Yours works, mine doesn't.

jchodera commented 10 years ago

How do we close and kill a PR?

kyleabeauchamp commented 10 years ago

It's just the close button at the bottom.