move Conda env management to __init__

ReactionMechanismGenerator · Jun 30, 2024 · 35546dd · 35546dd
1 parent 67c1ad6
commit 35546dd
Showing 1 changed file with 17 additions and 17 deletions.
diff --git a/src/ReactionMechanismSimulator.jl b/src/ReactionMechanismSimulator.jl
@@ -2,23 +2,6 @@ module ReactionMechanismSimulator
 using PythonCall
 using CondaPkg
 using Logging
-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")
-
-    const Pkg = Base.require(Base.PkgId(Base.UUID("44cfe95a-1eb2-52ea-b672-e2afdf69b78f"), "Pkg"))
-    Pkg.build("PythonCall")
-end
-
 const Chem = PythonCall.pynew()
 const Desc = PythonCall.pynew()
 const molecule = PythonCall.pynew()
@@ -34,6 +17,23 @@ const solvation = PythonCall.pynew()
 const fragment = PythonCall.pynew()
 const pydot = PythonCall.pynew()
 function __init__()
+
+    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")
+
+        const Pkg = Base.require(Base.PkgId(Base.UUID("44cfe95a-1eb2-52ea-b672-e2afdf69b78f"), "Pkg"))
+        Pkg.build("PythonCall")
+    end
     PythonCall.pycopy!(Chem, pyimport("rdkit.Chem"))
     PythonCall.pycopy!(Desc, pyimport("rdkit.Chem.Descriptors"))
     try