Installing FLAMES

Setting the environment

The FLAMES package is written in Python and requires a few dependencies to be installed. The easiest way to install these dependencies is to use the conda package manager. If you do not have conda installed, we recommend installing the anaconda distribution. Once conda is installed, you can create a new environment with the required dependencies using the following command:

conda env create --file environment.yml

Requirements

  1. Python >= 3.10

  2. pymatgen >= 2022.0.0

  3. numpy >= 1.2

  4. scipy >= 1.6.3

  5. simplejson

  6. ase

  7. gemmi

Activate the conda environment

Don’t forget to activate the conda environment before installing or running FLAMES. To do so, run the following command:

conda activate flames

Installation

Option 1: Using pip

The easiest way to install FLAMES is using pip. To do so, run the following command:

pip install flames

Option 2: Manually importing the module

It is possible to just download the package and manually import flames it using the sys module, as exemplified below:

# importing module
import sys

# appending a path
sys.path.append('{PATH_TO_FLAMES}/flames')

import flames

Just remember to change the {PATH_TO_FLAMES} to the directory where you download the FLAMES package.

Option 3: Installing from source

To install flames from source, first clone the repository:

git clone https://github.com/lipelopesoliveira/flames.git
cd flames

Then run

pip install -e .