Calling ElemCo.jl from python

[dnkats]

Sometimes we would like to call ElemCo.jl from python without the compilation overhead for each call. For this we can use the juliacall python package, which can be installed using pip:

pip install juliacall

The python input can be something like

from juliacall import Main as jl
jl.seval("using ElemCo")
jl.seval("""geometry="angstrom
O  0.000000  0.000000  0.000000
H  0.277400  0.892900  0.254400
H  0.606800  -0.238300  -0.716900" """)
jl.seval('basis="vdz"')
jl.seval('@dfhf')
energy = jl.seval('@cc dcsd')
print(energy["E"])
T2 = jl.seval('@loadfile cc_amplitudes_2')

[dnkats]

On my workstation I had to create a new python virtual environment, otherwise the python version from the IntelCompiler (!) screwed up the juliacall import...

python3.11 -m venv py4jl
source ./py4jl/bin/activate
pip install juliacall
python

one can deactivate the environment by calling deactivate.