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check to install both on import and on test
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2 files changed

+34
-19
lines changed

2 files changed

+34
-19
lines changed

src/ReactionMechanismSimulator.jl

Lines changed: 17 additions & 17 deletions
Original file line numberDiff line numberDiff line change
@@ -16,26 +16,26 @@ const chebyshev = PythonCall.pynew()
1616
const solvation = PythonCall.pynew()
1717
const fragment = PythonCall.pynew()
1818
const pydot = PythonCall.pynew()
19-
function __init__()
20-
21-
packages = keys(CondaPkg.current_packages())
2219

23-
if !("rmg" in packages) && !("rmgmolecule" in packages)
24-
@info "missing rmg and rmgmolecule installing rmgmolecule..."
25-
if !(v"3.7" <= PythonCall.C.python_version() && PythonCall.C.python_version() <= v"3.9")
26-
@info "python version was not in 3.7-3.9 changing python version"
27-
CondaPkg.add("python"; version="3.9")
28-
end
29-
CondaPkg.add("rmgmolecule"; version=">=0.3.0", channel="mjohnson541")
30-
CondaPkg.add("matplotlib", channel="conda-forge")
31-
CondaPkg.add("rdkit", channel="conda-forge")
32-
CondaPkg.add("pydot", channel="conda-forge")
20+
packages = keys(CondaPkg.current_packages())
3321

34-
Pkgc = Base.require(Base.PkgId(Base.UUID("44cfe95a-1eb2-52ea-b672-e2afdf69b78f"), "Pkg"))
35-
Pkgc.build("PythonCall")
22+
if !("rmg" in packages) && !("rmgmolecule" in packages)
23+
@info "missing rmg and rmgmolecule installing rmgmolecule..."
24+
if !(v"3.7" <= PythonCall.C.python_version() && PythonCall.C.python_version() <= v"3.9")
25+
@info "python version was not in 3.7-3.9 changing python version"
26+
CondaPkg.add("python"; version="3.9")
3627
end
37-
@error "packages:"
38-
@error keys(CondaPkg.current_packages())
28+
CondaPkg.add("rmgmolecule"; version=">=0.3.0", channel="mjohnson541")
29+
CondaPkg.add("matplotlib", channel="conda-forge")
30+
CondaPkg.add("rdkit", channel="conda-forge")
31+
CondaPkg.add("pydot", channel="conda-forge")
32+
33+
Pkgc = Base.require(Base.PkgId(Base.UUID("44cfe95a-1eb2-52ea-b672-e2afdf69b78f"), "Pkg"))
34+
Pkgc.build("PythonCall")
35+
end
36+
37+
38+
function __init__()
3939
PythonCall.pycopy!(Chem, pyimport("rdkit.Chem"))
4040
PythonCall.pycopy!(Desc, pyimport("rdkit.Chem.Descriptors"))
4141
try

src/rmstest.jl

Lines changed: 17 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -2,13 +2,28 @@ import Logging
22
Logging.disable_logging(Logging.Warn)
33

44
using PythonCall
5+
using CondaPkg
56
const Chem = PythonCall.pynew()
67
const molecule = PythonCall.pynew()
78
const fragment = PythonCall.pynew()
89
const pydot = PythonCall.pynew()
910

10-
using CondaPkg
11-
@error keys(CondaPkg.current_packages())
11+
packages = keys(CondaPkg.current_packages())
12+
13+
if !("rmg" in packages) && !("rmgmolecule" in packages)
14+
@info "missing rmg and rmgmolecule installing rmgmolecule..."
15+
if !(v"3.7" <= PythonCall.C.python_version() && PythonCall.C.python_version() <= v"3.9")
16+
@info "python version was not in 3.7-3.9 changing python version"
17+
CondaPkg.add("python"; version="3.9")
18+
end
19+
CondaPkg.add("rmgmolecule"; version=">=0.3.0", channel="mjohnson541")
20+
CondaPkg.add("matplotlib", channel="conda-forge")
21+
CondaPkg.add("rdkit", channel="conda-forge")
22+
CondaPkg.add("pydot", channel="conda-forge")
23+
24+
Pkgc = Base.require(Base.PkgId(Base.UUID("44cfe95a-1eb2-52ea-b672-e2afdf69b78f"), "Pkg"))
25+
Pkgc.build("PythonCall")
26+
end
1227

1328
PythonCall.pycopy!(Chem, pyimport("rdkit.Chem"))
1429
try

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