Skip to main content

Spinney: a Python package for assisting with first-principles simulations of point defects in solids.

Project description

Purpose

Spinney is a software package developed in order to assist with first-principles investigations of point defects in solids within the supercell approach. For this purpose, several tools able to aid in the various steps associated with this kind of studies are implemented.

Some of the tasks that Spinney is able to perform are:

  • Compute, from external data (taken for example from online repositories), the ranges of validity for the elements chemical potentials according to thermodynamic constraints;

  • Calculate the correction energy due to electrostatic finite-size-effects in charged supercells;

  • Calculate defect formation energies and transition levels;

  • Calculate defects and carriers concentrations.

Spinney is written in Python and offers a very general and flexible user interface which can be easily integrated with any first-principles code.

Installation

The easiest way to install Spinney is through pip:

pip install spinney

We suggest to create a virtual environment in which the Spinney code can be installed.

The requirement for a successful installation are:

Authors

Project details


Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Source Distribution

Spinney-0.9a2.tar.gz (1.6 MB view details)

Uploaded Source

Built Distribution

Spinney-0.9a2-py3-none-any.whl (1.6 MB view details)

Uploaded Python 3

File details

Details for the file Spinney-0.9a2.tar.gz.

File metadata

  • Download URL: Spinney-0.9a2.tar.gz
  • Upload date:
  • Size: 1.6 MB
  • Tags: Source
  • Uploaded using Trusted Publishing? No
  • Uploaded via: twine/2.0.0 pkginfo/1.5.0.1 requests/2.24.0 setuptools/41.2.0 requests-toolbelt/0.9.1 tqdm/4.47.0 CPython/3.7.7

File hashes

Hashes for Spinney-0.9a2.tar.gz
Algorithm Hash digest
SHA256 7a2ec7760a37d60c78383402cdae201a0ab0118cda3aa301cbaeeff807f46c79
MD5 31759e12448278bf81a8426aad13a987
BLAKE2b-256 13a2e478179359d0d243a7a13b25decb95eeaaa34325a44dd1d0e9db34c9d1d7

See more details on using hashes here.

File details

Details for the file Spinney-0.9a2-py3-none-any.whl.

File metadata

  • Download URL: Spinney-0.9a2-py3-none-any.whl
  • Upload date:
  • Size: 1.6 MB
  • Tags: Python 3
  • Uploaded using Trusted Publishing? No
  • Uploaded via: twine/2.0.0 pkginfo/1.5.0.1 requests/2.24.0 setuptools/41.2.0 requests-toolbelt/0.9.1 tqdm/4.47.0 CPython/3.7.7

File hashes

Hashes for Spinney-0.9a2-py3-none-any.whl
Algorithm Hash digest
SHA256 9c77b98ca49dbcdf58455861b9df05594837eef1c006035621da37f1db7f8e7e
MD5 80a20fcddcb0d4d8952c50180d770db8
BLAKE2b-256 01a2424f3b5b9066fb922d600433702006140a2a9804788024893e9cc635da1e

See more details on using hashes here.

Supported by

AWS AWS Cloud computing and Security Sponsor Datadog Datadog Monitoring Fastly Fastly CDN Google Google Download Analytics Microsoft Microsoft PSF Sponsor Pingdom Pingdom Monitoring Sentry Sentry Error logging StatusPage StatusPage Status page