Installation

ALMOS can be installed either through a ready-to-use conda environment file or through a more explicit manual setup.

Quick Installation with almos.yaml

For a quick and reproducible installation, ALMOS provides a Conda environment file almos.yaml, that can be used to create the recommended environment.

1. Open an Anaconda Prompt (Windows) or a terminal (macOS and Linux), and navigate to the directory where you want to create the environment:

cd C:/Users/test_almos

2. Download the environment file almos.yaml directly from GitHub:

curl -L -o almos.yaml https://raw.githubusercontent.com/MiguelMartzFdez/almos/master/install/almos.yaml

3. Build the environment using the downloaded YAML file:

conda env create -f almos.yaml

4. Activate the environment

conda activate almos

5. Verify the installation

Check that the ALMOS command-line interface is available:

almos help

If the installation completed successfully, the help message should be displayed.

Standard manual installation

If you prefer to install the dependencies step by step, the recommended manual installation is:

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. ALMOS currently requires Python 3.11 or newer:

conda create -n almos python=3.12
conda activate almos

2. Install ALMOS using pip:

pip install almos-kit

3. Install the system libraries required by the ROBERT / WeasyPrint reporting stack:

conda install -y -c conda-forge glib gtk3 pango mscorefonts

4. Install the chemistry-related requirements used by AQME / descriptor generation:

conda install -y -c conda-forge openbabel=3.1.1
conda install -y -c conda-forge xtb=6.7.1
conda install -y -c conda-forge libgfortran=14.2.0

ALMOS installs its Python dependencies automatically, including AQME and ROBERT, from the package metadata. After installation, you can check that the command line interface is available with:

almos help

Installation of extra requirements

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

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