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MDAnalysis / pmda

Parallel algorithms for MDAnalysis
https://www.mdanalysis.org/pmda/
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include code in package #43

Closed orbeckst closed 6 years ago

orbeckst commented 6 years ago

Fixes #42

Changes made in this Pull Request:

PR Checklist

orbeckst commented 6 years ago

This fix

(pmda) yngvi:pmda oliver$ python setup.py sdist bdist_wheel
(pmda) yngvi:pmda oliver$ ls dist/*g2faac08*
dist/pmda-0.1.0+5.g2faac08-py2.py3-none-any.whl  dist/pmda-0.1.0+5.g2faac08.tar.gz

and then

(pmda) yngvi:dist oliver$ cd dist
(pmda) yngvi:dist oliver$ pip install pmda-0.1.0+5.g2faac08-py2.py3-none-any.whl
Processing ./pmda-0.1.0+5.g2faac08-py2.py3-none-any.whl
[...]
Installing collected packages: pmda
Successfully installed pmda-0.1.0+5.g2faac08
You are using pip version 9.0.3, however version 10.0.1 is available.
You should consider upgrading via the 'pip install --upgrade pip' command.
(pmda) yngvi:dist oliver$ python -c 'import pmda'
(pmda) yngvi:dist oliver$ python
Python 3.6.5 | packaged by conda-forge | (default, Apr  6 2018, 13:44:09)
[GCC 4.2.1 Compatible Apple LLVM 6.1.0 (clang-602.0.53)] on darwin
Type "help", "copyright", "credits" or "license" for more information.
>>> import pmda
>>> import pmda.contacts
/Users/oliver/anaconda3/envs/pmda/lib/python3.6/site-packages/MDAnalysis/due.py:88: UserWarning: No module named 'duecredit'
  warnings.warn(str(err))
>>>
(pmda) yngvi:dist oliver$ pip uninstall pmda
Uninstalling pmda-0.1.0+5.g2faac08:
  /Users/oliver/anaconda3/envs/pmda/lib/python3.6/site-packages/pmda-0.1.0+5.g2faac08.dist-info/INSTALLER
  /Users/oliver/anaconda3/envs/pmda/lib/python3.6/site-packages/pmda-0.1.0+5.g2faac08.dist-info/METADATA
  /Users/oliver/anaconda3/envs/pmda/lib/python3.6/site-packages/pmda-0.1.0+5.g2faac08.dist-info/RECORD
  /Users/oliver/anaconda3/envs/pmda/lib/python3.6/site-packages/pmda-0.1.0+5.g2faac08.dist-info/WHEEL
  /Users/oliver/anaconda3/envs/pmda/lib/python3.6/site-packages/pmda-0.1.0+5.g2faac08.dist-info/top_level.txt
  /Users/oliver/anaconda3/envs/pmda/lib/python3.6/site-packages/pmda/__init__.py
  /Users/oliver/anaconda3/envs/pmda/lib/python3.6/site-packages/pmda/__pycache__/__init__.cpython-36.pyc
  /Users/oliver/anaconda3/envs/pmda/lib/python3.6/site-packages/pmda/__pycache__/_version.cpython-36.pyc
  /Users/oliver/anaconda3/envs/pmda/lib/python3.6/site-packages/pmda/__pycache__/contacts.cpython-36.pyc
  /Users/oliver/anaconda3/envs/pmda/lib/python3.6/site-packages/pmda/__pycache__/custom.cpython-36.pyc
  /Users/oliver/anaconda3/envs/pmda/lib/python3.6/site-packages/pmda/__pycache__/parallel.cpython-36.pyc
  /Users/oliver/anaconda3/envs/pmda/lib/python3.6/site-packages/pmda/__pycache__/rms.cpython-36.pyc
  /Users/oliver/anaconda3/envs/pmda/lib/python3.6/site-packages/pmda/__pycache__/util.cpython-36.pyc
  /Users/oliver/anaconda3/envs/pmda/lib/python3.6/site-packages/pmda/_version.py
  /Users/oliver/anaconda3/envs/pmda/lib/python3.6/site-packages/pmda/contacts.py
  /Users/oliver/anaconda3/envs/pmda/lib/python3.6/site-packages/pmda/custom.py
  /Users/oliver/anaconda3/envs/pmda/lib/python3.6/site-packages/pmda/parallel.py
  /Users/oliver/anaconda3/envs/pmda/lib/python3.6/site-packages/pmda/rms.py
  /Users/oliver/anaconda3/envs/pmda/lib/python3.6/site-packages/pmda/util.py
Proceed (y/n)?
codecov-io commented 6 years ago

Codecov Report

Merging #43 into master will increase coverage by 0.49%. The diff coverage is n/a.

Impacted file tree graph

@@            Coverage Diff             @@
##           master      #43      +/-   ##
==========================================
+ Coverage   97.52%   98.01%   +0.49%     
==========================================
  Files           6        6              
  Lines         202      202              
  Branches       22       22              
==========================================
+ Hits          197      198       +1     
+ Misses          4        3       -1     
  Partials        1        1
Impacted Files Coverage Δ
pmda/rms.py 100% <0%> (+5.88%) :arrow_up:

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