bas-rustenburg commented 7 years ago

This is a work-in-progress PR for implementing maintaining charge neutrality. The intention is to use the update_fractional_ion function in saltswap.swapper.Swapper to update water/ion states alongside proposals for protonation state changes.

bas-rustenburg commented 7 years ago

To use the travis infrastructure it might be necessary to build a conda package for saltswap. In a local environment I can successfully install saltswap with pip, but I can't add it to my meta.yaml file which is what I currently use to test on travis.

jchodera commented 7 years ago

For now, you can add pip install git+git://github.com/choderalab/saltswap.git to your .travis.yml before your nosetests run.

We do need to cut some preview releases and create a conda package for saltswap, however.

codecov-io commented 7 years ago

Codecov Report

Merging #113 into master will increase coverage by 0.15%. The diff coverage is 68.32%.

@@            Coverage Diff            @@
##           master    #113      +/-   ##
=========================================
+ Coverage   64.94%   65.1%   +0.15%     
=========================================
  Files          37      37              
  Lines        4633    4909     +276     
=========================================
+ Hits         3009    3196     +187     
- Misses       1624    1713      +89

Impacted Files	Coverage Δ
protons/app/proposals.py	`50% <50.44%> (+1.02%)`	:arrow_up:
protons/tests/test_explicit.py	`89.49% <78.57%> (-3.03%)`	:arrow_down:
protons/app/driver.py	`85.56% <82.85%> (-0.26%)`	:arrow_down:

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choderalab / protons

Implement maintaining charge neutrality through saltswap #113

Codecov Report