- 04 Nov, 2015 3 commits
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Robert McGibbon authored
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Robert McGibbon authored
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Robert McGibbon authored
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- 03 Nov, 2015 2 commits
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Robert McGibbon authored
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Robert McGibbon authored
Swigged python docstrings now include documented return values and type information or their arguments. They are generated in numpydoc format. Furthermore, all of the Python app layer docstrings have been changed to numpydoc format. The filterPythonFiles.py script which helps to generate the Doxygen Python API docs has been updated to reflect these changes.
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- 28 Oct, 2015 1 commit
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peastman authored
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- 26 Oct, 2015 4 commits
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John Chodera (MSKCC) authored
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John Chodera (MSKCC) authored
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John Chodera (MSKCC) authored
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John Chodera (MSKCC) authored
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- 09 Oct, 2015 2 commits
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peastman authored
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Jason Swails authored
Add relevant tests (that used to fail). This also fixes a subtle bug where switching functions were not applied when NBFIXes were specified.
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- 07 Oct, 2015 1 commit
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M J Harvey authored
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- 06 Oct, 2015 3 commits
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M J Harvey authored
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M J Harvey authored
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M J Harvey authored
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- 27 Aug, 2015 1 commit
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peastman authored
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- 10 Aug, 2015 3 commits
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Jason Swails authored
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Jason Swails authored
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Jason Swails authored
(part of the long-term plan of supporting Python 2 and 3 in the same code base without 2to3)
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- 08 Aug, 2015 2 commits
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Jason Swails authored
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Jason Swails authored
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- 07 Aug, 2015 1 commit
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peastman authored
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- 06 Aug, 2015 1 commit
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peastman authored
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- 05 Aug, 2015 1 commit
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Robert McGibbon authored
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- 03 Aug, 2015 1 commit
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peastman authored
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- 30 Jul, 2015 1 commit
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peastman authored
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- 08 Jul, 2015 1 commit
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Robert McGibbon authored
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- 01 Jul, 2015 1 commit
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peastman authored
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- 26 Jun, 2015 1 commit
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peastman authored
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- 23 Jun, 2015 3 commits
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Jason Swails authored
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Jason Swails authored
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Jason Swails authored
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- 19 Jun, 2015 2 commits
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Jason Swails authored
This should be *lower* than that of Unit (and ScaledUnit/BaseUnit), since we still want Units to take priority over Quantities (but Quantity to take precedence over regular ndarrays) for reasons like this: >>> a = np.array([1]) * u.angstroms >>> b = a * u.angstroms # should be np.array([1])*u.angstroms**2 >>> np.arange(10) * a # utilize broadcasting [1 2 3 4 5 6 7 8 9 10] A**2
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Jason Swails authored
The main thing that's done here is that numpy arrays can be given units via the * operator, rather than relying on the Quantity constructor e.g., >>> import numpy as np >>> np.zeros(10) * u.angstroms Quantity(value=array([ 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.]), unit=angstrom) yay!
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- 12 Jun, 2015 1 commit
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Peter Eastman authored
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- 04 Jun, 2015 2 commits
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Jason Swails authored
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Jason Swails authored
- Add an informative __repr__ to Topology - Add __len__ to Chain and Residue to quickly tell how many residues or atoms are in them, respectively
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- 03 Jun, 2015 1 commit
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Jason Swails authored
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- 30 May, 2015 1 commit
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Kyle Beauchamp authored
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