Package structure

Parent folder: HTESP

Sub folders: docs (Documentation), examples, src, utility (various additional scripts)

Dependencies: requirements.txt

installation script: setup.py

License file: LICENSE

Readme file: README.md

Inside src, there is a "bash" folder that has bash scripts for running calculations

Requirements

Current package is tested only for Linux Distribution, with Python and Bash languages.

Basic requirements

Numpy, Scipy, Pandas, Matplotlib, etc.

ASE: https://wiki.fysik.dtu.dk/ase/.

Pymatgen: https://pymatgen.org/.

mp_api: https://next-gen.materialsproject.org/api

qmpy-rester: https://github.com/mohanliu/qmpy_rester

Extra packages

lmfit: https://lmfit.github.io/lmfit-py/. This is needed for SCDM fit to calculate initial projections for wannierization.

IFERMI: https://fermisurfaces.github.io/IFermi/introduction.html#installation. Required for Fermi surface generation.

bsym: https://bsym.readthedocs.io/en/latest/index.html. Required for substitutions of elements in crystal.

Phonopy: https://phonopy.github.io/phonopy/

Download software

git clone https://github.com/Neraaz/HTESP.git

or go to GitHub, download a zip file under code section and unzip it.

Go to the directory,

cd HTESP

Conda environment

Make sure the conda is available either via miniconda or anaconda installation

conda create --name myenv python==3.10.0 (Please use python version newer than 3.10, depending on python version in your conda environment)

source activate myenv

Install requirements

pip install -r requirements.txt

Also install phonopy in the conda environment

Install HTESP package

pip install .

check executable

which mainprogram

Do “mainprogram basicinfo” to begin.

Install phonopy to perform phonopy calculations

#Alternatively, install in development version using following command:

python setup.py develop

which mainprogram

After installation,

Provide path to ~/src/bash folder in ~/.bashrc

export PATH="path_to_HTESP/src/bash:$PATH"

Provide path to src file

export PYTHONPATH="path_to_HTESP/src:$PYTHONPATH"

Also, provide PYTHONPATH to your installed packages in conda environment,

export PYTHONPATH="/your_home_directory/.conda/envs/your_conda_environment/lib/python3.x/site-packages:$PYTHONPATH"

Check basic commands

mainprogram basicinfo

Please read carefully. For VASP, find commands to configure the path to your POTCAR files using the pymatgen command `pmg`.