Users with no Python experience
Installation of AQME (only once)
You need a Python environment to install and run AQME. These are some suggested first steps:
1. Install Anaconda with Python 3 for your operating system (Windows, macOS or Linux). Alternatively, if you're familiar with conda installers, you can install Miniconda with Python 3 (requires less space than Anaconda).
2. Open an Anaconda prompt (Windows users) or a terminal (macOS and Linux).
3. Create a conda environment called "aqme" with Python (conda create -n aqme python=3.10
).
This is an example for Python 3.10, but it also works for newer Python versions (i.e., 3.11 and 3.12).
4. Activate the conda environment called "aqme" (conda activate aqme
).
5. Install AQME as defined in the "Installation" section (pip install aqme
).
6. Install OpenBabel as defined in the "Installation" section (conda install -y -c conda-forge openbabel=3.1.1
).
Using AQME through Jupyter Notebooks
This is the recommended option, since Jupyter Notebooks can be easily shared and reused, and the resulting QM workflows become very transparent.
7. Open the Jupyter Notebook from your file browser with Visual Studio Code (then, install the Jupyter Notebook extension), Anaconda or your favorite platform.
8. Run the code blocks inside the Jupyter Notebook, selecting the "aqme" environment when prompted.
Note
There are many pre-defined Jupyter Notebooks available from GitHub in the Example_workflows folder.
Using AQME through the command line
7. Open an Anaconda prompt (Windows users) or a terminal (macOS and Linux).
8. Activate the conda environment called "aqme" (conda activate aqme
).
9. Go to the folder where you want to run the program and have the input files, if any (using the "cd" command, i.e. cd C:/Users/test_aqme
).
10. Run AQME as explained in the Examples Command Line section.