File tree Expand file tree Collapse file tree 2 files changed +17
-20
lines changed Expand file tree Collapse file tree 2 files changed +17
-20
lines changed Load Diff This file was deleted.
Original file line number Diff line number Diff line change 1
1
module ReactionMechanismSimulator
2
2
using PythonCall
3
3
using CondaPkg
4
+ using Logging
4
5
packages = keys (CondaPkg. current_packages ())
6
+
7
+ if ! (" rmg" in packages) && ! (" rmgmolecule" in packages)
8
+ @info " missing rmg and rmgmolecule installing rmgmolecule..."
9
+ if ! (v " 3.7" <= PythonCall. C. python_version () && PythonCall. C. python_version () <= v " 3.9" )
10
+ @info " python version was not in 3.7-3.9 changing python version"
11
+ CondaPkg. add (" python" ; version= " 3.9" )
12
+ end
13
+ CondaPkg. add (" rmgmolecule" ; version= " >=0.3.0" , channel= " mjohnson541" )
14
+ CondaPkg. add (" matplotlib" , channel= " conda-forge" )
15
+ CondaPkg. add (" rdkit" , channel= " conda-forge" )
16
+ CondaPkg. add (" pydot" , channel= " conda-forge" )
17
+
18
+ const Pkg = Base. require (Base. PkgId (Base. UUID (" 44cfe95a-1eb2-52ea-b672-e2afdf69b78f" ), " Pkg" ))
19
+ Pkg. build (" PythonCall" )
20
+ end
21
+
5
22
const Chem = PythonCall. pynew ()
6
23
const Desc = PythonCall. pynew ()
7
24
const molecule = PythonCall. pynew ()
You can’t perform that action at this time.
0 commit comments