- Install conda: https://www.anaconda.com. I find it easier to just download the installer and install like how you would with any software.
- Conda allows you to create separate software development environments for different purposes. We will create an environment just for auto-qchem. Open terminal and run this, and answer "y" to the prompt:
conda create --name autoqchem python=3.8 ipython
- With conda environments, you need to activate them before you use. Run this in terminal:
conda activate autoqchem
- We have some separate packages to install first. (OpenBabel does not work on pip). Run the following commands in terminal one by one, and answer "y":
conda install -c conda-forge openbabel
- Finally, we can install auto-qchem directly through pip
pip install auto-qchem
- That's it, you are ready to use auto-qchem.
Sometimes things don't work, and you might want to delete the autoqchem environment and start over with a clean install. To remove the conda environment and all packages associated with it, run:
(Optional) if you are in the autoqchem environment, deactivate first:
conda deactivate
then run this to remove autoqchem environment:
conda remove -n autoqchem --all
And you are ready to start over at step 2 in the new installation instructions.
Chances are there have been updates for the software.
(Optional) if you are NOT in the autoqchem environment, activate first:
conda activate autoqchem
(Optional) you can check the current version of auto-qchem:
conda list auto-qchem
Run this to update to the newest version:
pip install auto-qchem --upgrade
I have not tested for Windows.
Install openbabel binaries (comes with a GUI) https://github.com/openbabel/openbabel/releases/download/openbabel-2-4-1/OpenBabel-2.4.1.exe