Quantum Espresso automation tool
Project description
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
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
espresso_machine-0.0.225.tar.gz
(42.5 kB
view details)
Built Distribution
File details
Details for the file espresso_machine-0.0.225.tar.gz.
File metadata
- Download URL: espresso_machine-0.0.225.tar.gz
- Upload date:
- Size: 42.5 kB
- Tags: Source
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/5.1.0 CPython/3.12.4
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | b1bf986546df16c6765a374b2ff4522e9cd53d3320e84ad220b8106e89ad3f6b |
|
| MD5 | 1e282c0512cef3f6a150de72be529f0e |
|
| BLAKE2b-256 | f7fe3bf4b1ff8191403897e49211efed23fa65d26388adfc0a6372b5d0a8a765 |
File details
Details for the file espresso_machine-0.0.225-py3-none-any.whl.
File metadata
- Download URL: espresso_machine-0.0.225-py3-none-any.whl
- Upload date:
- Size: 53.0 kB
- Tags: Python 3
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/5.1.0 CPython/3.12.4
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | f13102e02c40b6aaae8b1024a7c05d998dfe54191fa9c302c4b8bfb39ebef87f |
|
| MD5 | afd8a9113708ab6a0b2138cf5378074e |
|
| BLAKE2b-256 | 48f9e31684ba441936ae2f2186c5d85d43f276c55ad6959eae4d06706637aa67 |
