Metadata-Version: 2.3
Name: espresso-machine
Version: 0.0.117
Summary: Quantum Espresso automation tool
Project-URL: Homepage, https://github.com/susyexstsi/espresso-machine
Author-email: Susy Exists <susy@selectron.me>
License-File: LICENSE
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3
Requires-Python: >=3.8
Requires-Dist: ase
Requires-Dist: flask
Requires-Dist: ipykernel
Requires-Dist: ipython
Requires-Dist: matplotlib
Requires-Dist: numpy
Requires-Dist: pandas
Requires-Dist: qcelemental
Requires-Dist: qe-tools
Requires-Dist: scipy
Requires-Dist: seekpath
Requires-Dist: tools-barebone
Requires-Dist: untangle
Description-Content-Type: text/markdown

# 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
