Merge pull request #233 from ReactionMechanismGenerator/rmg_compat_fixes

Fix Compatibility with rmgpy

Author: mjohnson541

Project.toml

@@ -43,22 +43,22 @@ Zygote = "e88e6eb3-aa80-5325-afca-941959d7151f"
 Calculus = "0.4,0.5"
 Colors = "0.11,0.12"
 Conda = "1"
-DiffEqSensitivity = "6"
+DiffEqSensitivity = "^6"
 ForwardDiff = "0.10"
 Images = "0.24"
 IncompleteLU = "0.2"
 IterTools = "1.3"
 LsqFit = "0.12"
 ModelingToolkit = "8"
-OrdinaryDiffEq = "6"
+OrdinaryDiffEq = "^6"
 Parameters = "0.12"
 PreallocationTools = "0"
 PyCall = "1"
 PyPlot = "2"
 QuartzImageIO = "0.7"
 RecursiveArrayTools = "2.17"
 ReverseDiff = "1.9"
-SciMLBase = "1"
+SciMLBase = "^1"
 SmoothingSplines = "0.3"
 SpecialFunctions = "1"
 StaticArrays = "1"

deps/build.jl

@@ -9,7 +9,11 @@ if PyCall.pyversion.major != 3 || PyCall.pyversion.minor != 7
     end
     Conda.add("nomkl")
     Conda.add("numpy")
-    Conda.add_channel("hwpang")
-    Conda.add("rmgmolecule")
+    try 
+        pyimport("rmgpy")
+    catch e
+        Conda.add_channel("hwpang")
+        Conda.add("rmgmolecule")
+    end
     Pkg.build("PyCall")
 end

src/ReactionMechanismSimulator.jl

@@ -18,17 +18,30 @@ module ReactionMechanismSimulator
     function __init__()
         copy!(Chem,pyimport_conda("rdkit.Chem","rdkit","rmg"))
         copy!(Desc,pyimport_conda("rdkit.Chem.Descriptors","rdkit","rmg"))
-        copy!(molecule,pyimport_conda("molecule.molecule","rmgmolecule","hwpang"))
+        try
+            copy!(molecule,pyimport("rmgpy.molecule"))
+            copy!(chemkin,pyimport("rmgpy.chemkin"))
+            copy!(species,pyimport("rmgpy.species"))
+            copy!(reaction,pyimport("rmgpy.reaction"))
+            copy!(nasa,pyimport("rmgpy.thermo.nasa"))
+            copy!(wilhoit,pyimport("rmgpy.thermo.wilhoit"))
+            copy!(arrhenius,pyimport("rmgpy.kinetics.arrhenius"))
+            copy!(falloff,pyimport("rmgpy.kinetics.falloff"))
+            copy!(chebyshev,pyimport("rmgpy.kinetics.chebyshev"))
+            copy!(solvation,pyimport("rmgpy.data.solvation"))
+        catch e
+            copy!(molecule,pyimport_conda("molecule.molecule","rmgmolecule","hwpang"))
+            copy!(chemkin,pyimport_conda("molecule.chemkin","rmgmolecule","hwpang"))
+            copy!(species,pyimport_conda("molecule.species","rmgmolecule","hwpang"))
+            copy!(reaction,pyimport_conda("molecule.reaction","rmgmolecule","hwpang"))
+            copy!(nasa,pyimport_conda("molecule.thermo.nasa","rmgmolecule","hwpang"))
+            copy!(wilhoit,pyimport_conda("molecule.thermo.wilhoit","rmgmolecule","hwpang"))
+            copy!(arrhenius,pyimport_conda("molecule.kinetics.arrhenius","rmgmolecule","hwpang"))
+            copy!(falloff,pyimport_conda("molecule.kinetics.falloff","rmgmolecule","hwpang"))
+            copy!(chebyshev,pyimport_conda("molecule.kinetics.chebyshev","rmgmolecule","hwpang"))
+            copy!(solvation,pyimport_conda("molecule.data.solvation","rmgmolecule","hwpang"))
+        end
         copy!(pydot,pyimport_conda("pydot","pydot"))
-        copy!(chemkin,pyimport_conda("molecule.chemkin","rmgmolecule","hwpang"))
-        copy!(species,pyimport_conda("molecule.species","rmgmolecule","hwpang"))
-        copy!(reaction,pyimport_conda("molecule.reaction","rmgmolecule","hwpang"))
-        copy!(nasa,pyimport_conda("molecule.thermo.nasa","rmgmolecule","hwpang"))
-        copy!(wilhoit,pyimport_conda("molecule.thermo.wilhoit","rmgmolecule","hwpang"))
-        copy!(arrhenius,pyimport_conda("molecule.kinetics.arrhenius","rmgmolecule","hwpang"))
-        copy!(falloff,pyimport_conda("molecule.kinetics.falloff","rmgmolecule","hwpang"))
-        copy!(chebyshev,pyimport_conda("molecule.kinetics.chebyshev","rmgmolecule","hwpang"))
-        copy!(solvation,pyimport_conda("molecule.data.solvation","rmgmolecule","hwpang"))
         copy!(os,pyimport_conda("os","os"))
     end
     include("Constants.jl")

src/rmstest.jl

@@ -3,7 +3,11 @@ const Chem = PyNULL()
 const molecule = PyNULL()
 const pydot = PyNULL()
 copy!(Chem,pyimport_conda("rdkit.Chem","rdkit","rmg"))
-copy!(molecule, pyimport_conda("molecule.molecule", "rmgmolecule", "hwpang"))
+try
+    copy!(molecule, pyimport("rmgpy.molecule"))
+catch e
+    copy!(molecule, pyimport_conda("molecule.molecule", "rmgmolecule", "hwpang"))
+end
 copy!(pydot,pyimport_conda("pydot","pydot","rmg"))