Users with no Python experience

Installation of ALMOS (only once)

You need a Python environment to install and run ALMOS. 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 "almos" with Python (conda create -n almos python=3.12).
ALMOS currently requires Python 3.11 or newer.

4. Activate the conda environment called "almos" (conda activate almos).

5. Install ALMOS as defined in the "Installation" section (pip install almos-kit).

6. Install GLib, GTK3, pango and mscorefonts to avoid errors when creating the PDF report (conda install -y -c conda-forge glib gtk3 pango mscorefonts).

7. Install the chemistry-related tools needed for AQME-based descriptor generation (conda install -y -c conda-forge openbabel=3.1.1 xtb=6.7.1 libgfortran=14.2.0).

8. 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_almos).

9. Check that ALMOS is visible from the environment (almos help).

10. Run ALMOS as explained in the command-line examples.