Metadata-Version: 2.1
Name: esma
Version: 0.0.220
Summary: Quantum Espresso automation tool
Home-page: https://github.com/susyexists/EspressoMachine
Author: Susy Exists
Author-email: susy@selectron.me
Keywords: pypi,cicd,python
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Description-Content-Type: text/markdown
License-File: LICENSE

# Espresso Machine
Automation library for Quantum Espresso via python

# Start by executing adiabatic.sh
Edit parameters in the file for local environment. Such as HPC parameters, python, MPI, Quantum Espresso directories
## Input parameter
input.json file is supported in Example foldeer
## Calculation type
vc-relax, relax, scf, band
## Degauss parameter
Fermi-Dirac smearing width in Ry
## K points
nx ny nz type mesh grid or k space path
## Initial guess or poscar
Read from vc-relax or poscar file
