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Release 0.16.2 #1421
Release 0.16.2 #1421
Commits on Jun 3, 2017
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Commits on Jun 4, 2017
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Commits on Jun 6, 2017
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point to new conda-forge release version
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Commits on Jun 12, 2017
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Commits on Jun 13, 2017
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Changed coordinate writers to use ltruncate_int
Fixes issue #1395
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Merge pull request #1396 from MDAnalysis/issue-1395-gro_resid_truncate
Issue 1395 gro resid truncate
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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
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More work on making indexing arrays use intp (#1362)
- Added tests for 32 bit index support - added @rathann to AUTHORS
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Commits on Jun 14, 2017
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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 )
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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
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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
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Commits on Jun 17, 2017
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Commits on Jun 19, 2017
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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
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Commits on Jun 21, 2017
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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
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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.
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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
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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)
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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>
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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.
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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
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Commits on Jun 24, 2017
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Commits on Jun 27, 2017
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Merge branch 'master' into release-0.16.2
Conflicts: package/CHANGELOG
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