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Release 0.16.2 #1421

Merged
merged 40 commits into from
Jun 27, 2017
Merged

Release 0.16.2 #1421

merged 40 commits into from
Jun 27, 2017

Commits on Jun 3, 2017

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Commits on Jun 4, 2017

  1. Merge pull request #1381 from MDAnalysis/start-0162

    Start of 0.16.2
    kain88-de authored Jun 4, 2017
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Commits on Jun 6, 2017

  1. update conda badge (#1386)

    point to new conda-forge release version
    kain88-de authored and richardjgowers committed Jun 6, 2017
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Commits on Jun 12, 2017

  1. Aesthetic fixes to test_gro

    Removed TestCase usage
    richardjgowers committed Jun 12, 2017
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Commits on Jun 13, 2017

  1. Added tests for issue #1395

    richardjgowers authored and orbeckst committed Jun 13, 2017
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  2. Added lib.util.ltruncate_integer

    richardjgowers authored and orbeckst committed Jun 13, 2017
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  3. Changed coordinate writers to use ltruncate_int

    Fixes issue #1395
    richardjgowers authored and orbeckst committed Jun 13, 2017
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  4. Merge pull request #1396 from MDAnalysis/issue-1395-gro_resid_truncate

    Issue 1395 gro resid truncate
    orbeckst authored Jun 13, 2017
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  5. use correct int types

    This fixes ERRORs and FAILs in the testsuite on 32bit:
    
    TypeError: Cannot cast array data from dtype('int64') to dtype('int32') according to the rule 'safe'
    
    and
    
    assert_(out[0].dtype == np.int64)
      File "/usr/lib/python2.7/site-packages/numpy/testing/utils.py", line 92, in assert_
        raise AssertionError(smsg)
    AssertionError
    rathann authored and orbeckst committed Jun 13, 2017
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  7. More work on making indexing arrays use intp (#1362)

    - Added tests for 32 bit index support
    - added @rathann to AUTHORS
    richardjgowers authored and orbeckst committed Jun 13, 2017
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Commits on Jun 14, 2017

  1. Merge pull request #1393 from MDAnalysis/issue-1362-int_types

    Issue #1362 : use np.intp types for indexing instead of np.int64
    
    - According to numpy/numpy#4384 (comment), `np.intp` is the recommended dtype for indexing:
       "... use np.intp as dtype whenever things have to do with indexing or are logically related to 
       indexing/array sizes. This is the natural dtype for it and it will normally also be the fastest one.
    - see https://docs.scipy.org/doc/numpy/user/basics.types.html
    - see also PR #1391 for discussion
    - This change should go some way towards increasing compatibility with i386/i696 (32 bit) platforms.
    
    NOTE: No dedicated testing on 32 bit yet (see WIP PR #1392 )
    orbeckst authored Jun 14, 2017
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  2. Explicitly define __hash__ for groups

    Groups (AtomGroup, ResidueGroup, SegmentGroup) cannot be stored in sets
    or used as dict key if they are not hashable. In python 3, the __hash__
    method is not defined implicitly anymore when a class has a __eq__ method.
    
    Fixes #1397
    jbarnoud authored and orbeckst committed Jun 14, 2017
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  3. Merge pull request #1398 from MDAnalysis/issue-1397-group-hash

    - Explicitly define __hash__ for groups:
       Groups (AtomGroup, ResidueGroup, SegmentGroup) cannot be stored in sets
       or used as dict key if they are not hashable. In python 3, the hash
       method is not defined implicitly anymore when a class has a eq method.
    - fixes #1397
    orbeckst authored Jun 14, 2017
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Commits on Jun 17, 2017

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  2. update copyright year

    kain88-de authored and orbeckst committed Jun 17, 2017
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Commits on Jun 19, 2017

  1. fix int type in asserts in TestDownshiftArrays (#1410)

    Fixes #1362
    
    this was missed in eed7761
    rathann authored and richardjgowers committed Jun 19, 2017
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  2. Break build packagewise (#1370)

    Merge into single command
    
    Fix for root dir files
    
    Move files in root dir to utils folder
    
    Drop plugins directory
    
    Merge coverage files
    
    Fix covage run command
    
    Fix test list env variable
    
    Fix output coverage file
    
    Fix covegae file
    
    Fix case
    
    Commnet out test__set_verbose
    
    Fix minimal build
    
    Fix merge command
    
    Undo minial build change
    
    Fix multiline command
    
    Fix lint build
    
    Remove plugins from the minimal build
    
    Try to fix the doc build
    
    Adds the test flags to the minimal build
    
    Reactivate tests that pass in test_log.py
    
    Remove if-else logic from "script" phase
    
    Adds missing call to evail in "script" phase
    
    Filip test flags and test directories
    
    Adds cover package argument
    
    Split command into constituent variables
    
    Fix MAIN_CMD in full build
    
    Have the same order of execution for all builds
    
    Add lib folder to the testing command
    
    Make the lib folder a python package
    
    * Adds __init__.py file to the lib folder
    
    Adds __future__ import
    utkbansal authored and richardjgowers committed Jun 19, 2017
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Commits on Jun 21, 2017

  1. add deprecation warnings for API changes

    - closes #1383
    - included deprecations:
      - #1373 Timeseries (targeted for 0.17)
        Note that the deprecation for core.Timeseries will always show up;
        this is deliberate so that users WILL see it as it will be gone in
        the next release!
      - #1377 Quick selectors (target 1.0)
      - #782 flags (target 1.0)
    - updated CHANGELOG
    orbeckst authored and richardjgowers committed Jun 21, 2017
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  4. mention optional/full dependencies in docs

    - improved installation instructions (minimal/full install for pip, always full
      install for conda; also added entry on installation of tests)
    - analysis landing page: better explained optional packages, removed scipy as example
      and replaced with sklearn and HOLE.
    orbeckst authored and richardjgowers committed Jun 21, 2017
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  5. removed top-level imports of Timeseries

    - removed imports in core and MDAnalysis
    - replaced MDAnalysis.collection with a mock object that issues
      warnings and raises NotImplementedError
    - added a test for MDAnalysis.collection
    orbeckst authored and richardjgowers committed Jun 21, 2017
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  7. make instant selectors emit DeprecationWarning

    - instant selectors AtomGroup['<name>'], AtomGroup.<name>, ResidueGroup.<name>,
      Segment.<segid>, Segment.r<resid>, SegmentGroup.<segid>  emit warnings
    - added tests
    - updated docs with detailed deprecation and alternatives
    
    Thanks to @richardjgowers for insights #1403 (comment)
    orbeckst authored and richardjgowers committed Jun 21, 2017
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  8. fix sphinx warnings

    kain88-de authored and richardjgowers committed Jun 21, 2017
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  9. add getitem warning message

    kain88-de authored and richardjgowers committed Jun 21, 2017
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  10. use explicit deprecation warning

    kain88-de authored and richardjgowers committed Jun 21, 2017
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  12. minor cleanups in tests

    orbeckst authored and richardjgowers committed Jun 21, 2017
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  14. removed explicit DeprecationWarning for AtomGroup["name"]

    It turns out that with this warning in place we raise two deprecation warnings because we also
    have a warning on _get_named_atom(item).
    
    Example output:
    
     >>> w.atoms['AAA']
     .../mdanalysis/package/MDAnalysis/core/groups.py:1520: DeprecationWarning: Using the [] operator with strings is deprecated and will be removed in 1.0. Please use `select_atoms('name AAA')` instead.
       category=DeprecationWarning)
     .../mdanalysis/package/MDAnalysis/core/groups.py:1522: DeprecationWarning: `_get_named_atom` is deprecated!
     Instant selector AtomGroup['<name>'] or AtomGroup.<name> is deprecated and will be removed in 1.0. Use AtomGroup.select_atoms('name <name>') instead.
       return self._get_named_atom(item)
     <Atom 1: AAA of resname RsA, resid 1 and segid SegA>
    orbeckst authored and richardjgowers committed Jun 21, 2017
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  15. only issue _get_named_atom warning on successful call

    This allows code to use the `getattr` function and only throw
    an error if the requested attribute is an atom name.
    kain88-de authored and richardjgowers committed Jun 21, 2017
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  17. scipy and matplotlib are imported at top in analysis

    - updated all modules
    - removed any code that guards against scipy or matplotlib import
    - conforms to style guide https://github.com/MDAnalysis/mdanalysis/wiki/Style-Guide#module-imports-in-mdanalysisanalysis
    - fixes #1159
    - fixes #1361
    orbeckst authored and kain88-de committed Jun 21, 2017
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  19. minor clean ups

    kain88-de committed Jun 21, 2017
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Commits on Jun 24, 2017

  1. add @utkbansal to changelog

    kain88-de committed Jun 24, 2017
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Commits on Jun 27, 2017

  1. Merge branch 'master' into release-0.16.2

    Conflicts:
    	package/CHANGELOG
    richardjgowers committed Jun 27, 2017
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