Installation

In a nutshell, ALMOS and its dependencies are installed as follows:

1. Create and activate the conda environment where you want to install the program.

If you are not sure of what this point means, check out the "Users with no Python experience" section. This is an example for Python 3.10, but it also works for newer Python versions (i.e., 3.11 and 3.12):

conda create -n almos python=3.10
conda activate almos

2. Install ALMOS using pip:

pip install almos-kit

3. Install libraries necesaries for ROBERT:

pip install robert
pip install scikit-learn-intelex==2025.2.0
conda install -y -c conda-forge glib gtk3 pango mscorefonts

4a. Install libraries necesaries for AQME:

pip install aqme
conda install -y -c conda-forge openbabel=3.1.1

4b. (Just if the installation with pip of step 2 is too slow) Users might instal

AQME using conda and update it with pip:

conda install -y -c conda-forge aqme
pip install aqme --upgrade

Installation of extra requirements

Extra requirements if xTB or CREST are used (compatible with MacOS and Linux only):

conda install -y -c conda-forge xtb=6.7.1

conda install -y -c conda-forge crest=2.12

Warning

Due to an update in the libgfortran library, xTB and CREST may encounter issues during optimizations. If you plan to use them, please make sure to run the following command after installing them:

conda install conda-forge::libgfortran=14.2.0