mnx

mnx is a code to handle crystallographic structures and dynamical matrixes. At the moment it is implemented to work with QuantumESPRESSO and VASP-PHONOPY formats, also supporting the SSCHA code.

Installation

It is recommended to prepare a clean python environment to install mnx.

venv

cd ~/path_to_your_venvs
python -m venv mnx
source mnx/bin/activate
cd ~/path_to_installation_dir
git clone https://github.com/ManexAlkorta/mnx.git
cd mnx
pip install ./ 
deactivate

conda

conda create -n mnx -c conda-forge python=3.10 numpy pkg-config libblas liblapack
conda activate mnx
cd ~/path_to_installation_dir
git clone https://github.com/ManexAlkorta/mnx.git
cd mnx
pip install ./ 
conda deactivate

Jupyter kernel

For jupyter lab users, the following lines install the mnx kernel with interactive utilities.

source ~/path_to_your_venvs/mnx/bin/activate 
pip install --upgrade pip
pip install ipykernel
python -m ipykernel install --user --name=mnx
jupyter kernelspec list
pip install --upgrade matplotlib ipympl
deactivate