Development of a GUI for setting up and analysing DFT reaction (free) energies.
We recomend that you set up your python environment with homebrew. If you do not have homebrew, you can install this with
/bin/bash -c "$(curl -fsSL https://raw.githubusercontent.com/Homebrew/install/HEAD/install.sh)"
Quick install:
./install.sh
Install python environment from requirements.txt.
General dependencies
brew install python@3.9
)
python -m pip install pyqt5
) python -m pip install matplotlib
)python -m pip install numpy
)python -m pip install pyOpenGL
)python -m pip install pyinstaller
).
The pyinstaller spec files for REACT and Open Source Pymol are already created, so all we now have to do is to run then,
Make Open Source Pymol bundle:
pyinstaller OpenSourcePymol.spec
open OpenSourcePymol/dist/OpenSourcePymol.app (mac)
.pyinstaller REACT.spec
open dist/REACT.app
cp -r * path_to_REACT/OpenSourcePymol/
to replace our python3.9 version of Open Source Pymol with yours. Now you can follow the steps above to make the REACT/OpenSourcePymol binary/bundle/app. Good luck :)
Now you can take the included pyinstaller OpenSourcePymol.spec and run it i