Installing Siesta with conda

Conda is a package management system that runs on multiple operating systems and installs pre-compiled versions of packages, making sure that all packages are compatible with each other compiler-wise.

With conda, installing SIESTA is as simple as:

conda install -c conda-forge siesta

This will install the latest serial version of SIESTA. Installing a parallel vesion is just as easy:

# With openmpi
conda install -c conda-forge "siesta=*=*openmpi*"
# With mpich
conda install -c conda-forge "siesta=*=*mpich*"

There are no requirements for the parallel installation, conda will install everything that is needed for your requested installation.

Warning

Conda provides a pre-compiled package. This means that it will only be available for some platforms. This batch shows the current available platforms for SIESTA:

Platforms

If your platform is not listed and you would like support for it, please submit an issue here.

Note

If you don’t have conda installed, first install it. There are multiple ways of installing conda, but we recommend installing it through miniforge:

https://github.com/conda-forge/miniforge

which installs conda and mamba (a replacement of conda that is faster at installing packages).

Then, it is recommended to create a new environment so that everything that you install doesn’t mess with the other environments that you may have:

# Create an environment called siesta.
conda create -n siesta
# Activate the environment so that we can work on it.
conda activate siesta