Gmxapi 221 #224
Gmxapi 221 #224
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I'm trying to run a short simulation where I send six different plugins (i.e., each plugin is restraining a different pair of atoms) to six different ensemble members. I am attaching an example pytest output from my latest attempt. You can see that gmxapi recognizes six different restraints and six different tprs. However, I get a little bit lost in the Error output after that...
pytest.txt
You can also see my repo here
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It appears that the Travis builds are failing with this same issue as described above.
This is a screenshot from my Travis builds, but it should be the same error as in vanilla |
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Update host environment in .travis.yml Fixes kassonlab#222
* Require WorkElement.name to be str type. * Use str in WorkElement.depends * Consistently use native str for keys in dict of WorkElement.
If a tuple or list of dependencies is added to a work element, map the context_rank to the list item when setting up the graph builders in Context.__enter__ Fixes kassonlab#221
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Okay, I had a little trouble getting things to work in both Python 2 and 3, but I think I got it now. Please give it a try. If it works, feel free to merge. |
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Ok, it looks like the fix for my issues are actually in #226, so I'm going to merge this. |
Fixes #221