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[coor/api/save_traj] new optarg image_molecules and minor bugfix #841

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merged 1 commit into from
Jun 27, 2016

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gph82
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@gph82 gph82 commented Jun 23, 2016

This incorporates the mdtraj's new feature of making molecules whole (instead of broken across PBCs) to save_traj, given that save_traj's main purpose is visualization

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Thank you for this improvement! We then also need to require at least 1.7.2 in setup.py and meta.yaml (devtools/conda-recipe) to ensure nothing will break.

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or probe the Trajectory object if it has the image attribute and trigger a warning instead?

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gph82 commented Jun 23, 2016

I thought we we're doing that already. This can wait, until then (there's ways around it).

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coveralls commented Jun 23, 2016

Coverage Status

Coverage increased (+0.01%) to 86.268% when pulling a06eff7 on gph82:image_molecules into ca1bdf2 on markovmodel:devel.

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I think we are enforcing version >=1.7.0, so if this feature has been introduced in 1.7.2, we need to require that too.

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gph82 commented Jun 23, 2016

@marscher , any clever way of re-triggering the appveyor build? Tests are failing because of "Back-end server is at capacity for url: https://conda.anaconda.org/omnia/noarch/repodata.json.bz2: https://conda.anaconda.org/omnia/noarch/"...so....the intertubes are clogged :)

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marscher commented Jun 23, 2016 via email

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gph82 commented Jun 23, 2016

I re-triggered the build in travis, but my appveyor account does not allow me to do the same

@marscher marscher merged commit dece1c6 into markovmodel:devel Jun 27, 2016
@marscher marscher changed the title [coor/api/save_traj] new optarg save_molecules and minor bugfix [coor/api/save_traj] new optarg image_molecules and minor bugfix Jul 13, 2016
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3 participants