Installation

⚙️ Installation

(optional) Creating a conda environment

It is common practice creating a separate conda environment to avoid dependencies mixing. You can create the new environment named vitrum with minimal amount of required packages with the following command:

conda create -n vitrum python=3.11
conda activate vitrum

Installation of vitrum

vitrum is available on PyPI:

pip install vitrum

To install the latest development version directly from GitHub instead (make sure you have git installed):

pip install "vitrum @ git+https://github.com/R-Chr/vitrum.git"

To update the development version to the most current commit:

pip install --force-reinstall --no-deps "vitrum @ git+https://github.com/R-Chr/vitrum.git"

(optional) To install dependencies for batch_active (BALACE framework):

pip install "vitrum[workflows]"

(optional) To install dependencies for Materials Project volume/composition lookups:

pip install "vitrum[volume_estimation]"

This is required for vitrum.volume_estimation (used internally by get_random_packed's "mp"/"icsd"/"convex_hull" volume sources).

(optional) Dionysus and Diode

For persistent homology analsysis these packages are required.

pip install "vitrum[persistent_homology]"
pip install git+https://github.com/mrzv/diode.git

DioDe uses CGAL to generate alpha shapes filtrations in a format that Dionysus understands. For DioDe to work CGAL is required (Only important for persistent homology). Note: LocalPD and get_local_persistence in this module are currently non-functional — see Known Issues.