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@mliu49 mliu49 commented Jun 11, 2019

Motivation or Problem

We were artificially limiting our RDKit version, so this removes that limitation.

Description of Changes

Major changes:

  • Add RDKit and Cantera channels to defaults so we can directly get their packages
  • Require RDKit > 2018, mainly so we don't pull from the RMG channel which has higher priority but older versions

Minor changes:

  • Update unit tests broken by RDKit changes
  • Remove argument to Cantera ReactorNet.step which no longer exists
  • Alphabetize environment files
  • Remove libgcc and libgfortran because they should be dependencies of packages that use them
  • Remove scoop because it's no longer functioning
  • Comment out muq and textgenrnn for MacOS and Windows because they don't work

Testing

Haven't done any real testing. Seems like this should be safe as long as all of the tests pass.

Not sure if we want to include this in the release. Comments welcome.

@mliu49 mliu49 requested a review from cgrambow June 11, 2019 21:27
@mliu49 mliu49 self-assigned this Jun 11, 2019
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codecov bot commented Jun 11, 2019

Codecov Report

Merging #1623 into master will not change coverage.
The diff coverage is 0%.

Impacted file tree graph

@@           Coverage Diff           @@
##           master    #1623   +/-   ##
=======================================
  Coverage   41.49%   41.49%           
=======================================
  Files         176      176           
  Lines       29314    29314           
  Branches     6035     6035           
=======================================
  Hits        12163    12163           
- Misses      16298    16299    +1     
+ Partials      853      852    -1
Impacted Files Coverage Δ
rmgpy/tools/canteraModel.py 38.87% <0%> (ø) ⬆️
rmgpy/scoop_framework/framework.py 27.27% <0%> (-2.6%) ⬇️
rmgpy/scoop_framework/util.py 68.96% <0%> (+3.44%) ⬆️

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mliu49 added 4 commits June 14, 2019 19:16
Require newer version of RDKit and add rdkit channel
Alphabetize dependencies
Remove libgcc and libgfortran (they are included implicitly)
Remove scoop
RDKit now generates different SMILES strings for some molecules
@cgrambow cgrambow merged commit 12c16bf into master Jun 15, 2019
@cgrambow cgrambow deleted the update_env branch June 15, 2019 16:22
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2 participants