ensure PythonCall is imported after installs

ReactionMechanismGenerator · Jun 30, 2024 · addbb9f · addbb9f
1 parent cd9b25c
commit addbb9f
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Showing 2 changed files with 27 additions and 24 deletions.
diff --git a/src/ReactionMechanismSimulator.jl b/src/ReactionMechanismSimulator.jl
@@ -1,7 +1,24 @@
 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")
+
+    Pkgc = Base.require(Base.PkgId(Base.UUID("44cfe95a-1eb2-52ea-b672-e2afdf69b78f"), "Pkg"))
+    Pkgc.build("PythonCall")
+end
+
+using PythonCall
 const Chem = PythonCall.pynew()
 const Desc = PythonCall.pynew()
 const molecule = PythonCall.pynew()
@@ -18,22 +35,7 @@ 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")
-
-        Pkgc = Base.require(Base.PkgId(Base.UUID("44cfe95a-1eb2-52ea-b672-e2afdf69b78f"), "Pkg"))
-        Pkgc.build("PythonCall")
-    end
+
     @error "packages"
     @error keys(CondaPkg.current_packages())
     PythonCall.pycopy!(Chem, pyimport("rdkit.Chem"))

diff --git a/src/rmstest.jl b/src/rmstest.jl
@@ -1,12 +1,6 @@
 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()
+using CondaPkg 
 
 packages = keys(CondaPkg.current_packages())
 
@@ -25,6 +19,13 @@ if !("rmg" in packages) && !("rmgmolecule" in packages)
     Pkgc.build("PythonCall")
 end
 
+using PythonCall
+
+const Chem = PythonCall.pynew()
+const molecule = PythonCall.pynew()
+const fragment = PythonCall.pynew()
+const pydot = PythonCall.pynew()
+
 PythonCall.pycopy!(Chem, pyimport("rdkit.Chem"))
 try
     PythonCall.pycopy!(molecule, pyimport("rmgpy.molecule"))