improved automation #6
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added 30 commits
August 23, 2013 13:03
…an der Feltz's copyright.
… ImportError if MDAnalysis is not present. Also added comments.
…o changed pdb2dat to make use of default from argparse.
… radii of selections of protein.
…th membrane references removed. As a result alterations were made to membrane.py and io.py and a new template was introduced. setup.py altered to include new script. Still need to check output, update documentation, and possibly refactor code.
… of a membrane-free class. Updated email in init.py
…es.py. Corrected logger name for electrostatics.py(formerly membrane.py)
…ses where no options are submitted to 1dgraph.py
added 30 commits
April 3, 2014 12:55
… io.py to bpio.py in relevant files.
…specifications. Also leaned up some io references(corrected to bpio)
…populate_default to work with both placeion and cfg_template scripts.
…Parameters call to include additional options for compatibility with new populate defaults function.
… backend to AGG to allow for remote use.
…tting.py with the option to use seaborn to improve plot quality.
… selected and suggest use of H30 instead
…t fixes include membraneless bp runs and the addition of support for runs larger than 10k points.
…ly enclose all fine grids.
…at files using z interpolation of energies
…e to datalgebra and added object algebra to datarray objects.
…ssages for when attempting unreasonable manipulations.
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@lvanderf 's improvements (fix #4)
Probably requires extensive review and careful rebasing because some changes were manually incorporated into develop already. The PR is made available so that the code is visible.