Installation

Required dependencies

• python

• numpy

• scipy

• ase

• sphinx

• sphinx autoapi

Installing dependencies

The required dependencies can be installed either in a dedicated Anaconda environment or in a dedicated Python virtual environment via pip.

Installing dependencies using conda (Anaconda)

First, create a new conda environment and activate it:

>>> conda create --name fitlj python=3.8
>>> conda activate fitlj

Then, install the required packages:

>>> conda -c install conda-forge numpy scipy ase sphinx sphinx-autoapi

Installing dependencies using pip

First, create a new environment and activate it:

>>> python3 -m venv <path-to-virtual-environment>
>>> source <path-to-virtual-environment>/bin/activate

Then install the required packages:

>>> pip install numpy
>>> pip install scipy
>>> pip install ase
>>> pip install sphinx
>>> pip install sphinx-autoapi

Environment variables

The following environment variable should be added to your PYTHONPATH

cd <path-to-folder>; export PYTHONPATH=$(pwd):$PYTHONPATH

where <path-to-folder> is the path to the folder of the FitLJ program.