Code

Network Explorer Part 2#1545

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Merged

alongd merged 14 commits intomasterReactionMechanismGenerator/RMG-Py:masterfrom explorer2ReactionMechanismGenerator/RMG-Py:explorer2Copy head branch name to clipboardApr 23, 2019

+207-121

Commits

Commits on Apr 11, 2019

• make it possible to generate a network from a bimolecular reactant channel

  mjohnson541

  committed
  6d4dd3e

• make explore_tol a dimensionless scalar instead of a rate coefficient

  mjohnson541

  committed
  e555121

• fix bug with network molecular formula determination

  mjohnson541

  committed
  52bed57

• use the sum of the rate coefficients for all net rates from the source channel to every other channel times the explore_tol for the threshold

  Show description for 1ddfc39
  mjohnson541

  committed
  1ddfc39

• switch the methoxy example to using dimensionless explore_tol

  mjohnson541

  committed
  368f5e6

• update the documentation to reflect changes in the definition of explore_tol

  mjohnson541

  committed
  6c78949

• update the file used in explorerTest.py to use a valid explore_tol value

  mjohnson541

  committed
  fa64d24

• analyze multiple networks if generated initially

  Show description for 6f39eb0
  mjohnson541

  committed
  6f39eb0

• Add explorer example that involves a source channel with two reactants that produces two networks

  mjohnson541

  committed
  55ce749

• adjust the explorer tests so that they use explorerjob.networks instead of explorerjob.network

  mjohnson541

  committed
  87a330d

• separate explorer examples from network examples

  mjohnson541

  committed
  3f86bc2

• adapt running of all arkane examples as a functional test

  Show description for c9debc1
  mjohnson541

  committed
  c9debc1

• Write comments with thermo and reaction sources to Arkane pdep output files

  mjohnson541

  committed
  d580928

Commits on Apr 22, 2019

• rename network.pdf's as they are made so they don't overwrite each other

  mjohnson541

  committed
  e09ad75