move conda install to import and on test

delete build

Author: mjohnson541

deps/build.jl

@@ -1,7 +1,7 @@
 module ReactionMechanismSimulator
 using PythonCall
 using CondaPkg
-packages = keys(CondaPkg.current_packages())
+using Logging
 const Chem = PythonCall.pynew()
 const Desc = PythonCall.pynew()
 const molecule = PythonCall.pynew()
@@ -16,6 +16,25 @@ const chebyshev = PythonCall.pynew()
 const solvation = PythonCall.pynew()
 const fragment = PythonCall.pynew()
 const pydot = PythonCall.pynew()
+
+packages = keys(CondaPkg.current_packages())
+
+if !("rmg" in packages) && !("rmgmolecule" in packages)
+    @info "missing rmg and rmgmolecule installing rmgmolecule..."
+    if !(v"3.7" <= PythonCall.C.python_version() && PythonCall.C.python_version() <= v"3.9")
+        @info "python version was not in 3.7-3.9 changing python version"
+        CondaPkg.add("python"; version="3.9")
+    end
+    CondaPkg.add("rmgmolecule"; version=">=0.3.0", channel="mjohnson541")
+    CondaPkg.add("matplotlib", channel="conda-forge")
+    CondaPkg.add("rdkit", channel="conda-forge")
+    CondaPkg.add("pydot", channel="conda-forge")
+
+    Pkgc = Base.require(Base.PkgId(Base.UUID("44cfe95a-1eb2-52ea-b672-e2afdf69b78f"), "Pkg"))
+    Pkgc.build("PythonCall")
+end
+
+
 function __init__()
     PythonCall.pycopy!(Chem, pyimport("rdkit.Chem"))
     PythonCall.pycopy!(Desc, pyimport("rdkit.Chem.Descriptors"))

src/ReactionMechanismSimulator.jl

@@ -2,10 +2,29 @@ import Logging
 Logging.disable_logging(Logging.Warn)
 
 using PythonCall
+using CondaPkg
 const Chem = PythonCall.pynew()
 const molecule = PythonCall.pynew()
 const fragment = PythonCall.pynew()
 const pydot = PythonCall.pynew()
+
+packages = keys(CondaPkg.current_packages())
+
+if !("rmg" in packages) && !("rmgmolecule" in packages)
+    @info "missing rmg and rmgmolecule installing rmgmolecule..."
+    if !(v"3.7" <= PythonCall.C.python_version() && PythonCall.C.python_version() <= v"3.9")
+        @info "python version was not in 3.7-3.9 changing python version"
+        CondaPkg.add("python"; version="3.9")
+    end
+    CondaPkg.add("rmgmolecule"; version=">=0.3.0", channel="mjohnson541")
+    CondaPkg.add("matplotlib", channel="conda-forge")
+    CondaPkg.add("rdkit", channel="conda-forge")
+    CondaPkg.add("pydot", channel="conda-forge")
+
+    Pkgc = Base.require(Base.PkgId(Base.UUID("44cfe95a-1eb2-52ea-b672-e2afdf69b78f"), "Pkg"))
+    Pkgc.build("PythonCall")
+end
+
 PythonCall.pycopy!(Chem, pyimport("rdkit.Chem"))
 try
     PythonCall.pycopy!(molecule, pyimport("rmgpy.molecule"))