Skip to main content

A Pythonic approach to cluster expansions

Project description

icet is a tool for the construction and sampling of alloy cluster expansions. A detailed description of the functionality provided as well as an extensive tutorial can be found in the user guide

icet is written in Python, which allows easy integration with countless first-principles codes and analysis tools accessible from Python, and allows for a simple and intuitive user interface. All computationally demanding parts are, however, written in C++ providing performance while maintaining portability. The following snippet illustrates how one can train a cluster expansion:

cs = ClusterSpace(primitive_cell, cutoffs, species)
sc = StructureContainer(cs, list_of_training_structure)
opt = Optimizer(sc.get_fit_data())
opt.train()
ce = ClusterExpansion(cs, opt.parameters)

Afterwards the cluster expansion can be used, e.g., for finding ground state structures, or sampled via Monte Carlo simulations.

Installation

In the most simple case, icet can be installed using pip as follows:

pip3 install icet --user

or alternatively:

python3 -m pip install icet --user

Installation requires a C++11 compliant compiler. Please consult the installation section of the user guide for details.

icet is based on Python3 and invokes functionality from other Python libraries including ase, pandas, numpy, scipy, scitkit-learn, and spglib.

Credits

  • Mattias Ångqvist

  • William A. Muñoz

  • Magnus Rahm

  • Erik Fransson

  • Céline Durniak

  • Piotr Rozyczko

  • Thomas Holm Rod

  • Paul Erhart

icet has been developed at Chalmers University of Technology in Gothenburg (Sweden) in the Materials and Surface Theory division at the Department of Physics, in collaboration with the Data Analysis group at the Data Management and Software Center of the European Spallation Source in Copenhagen (Denmark).

icet and its development are hosted on gitlab. Bugs and feature requests are ideally submitted via the gitlab issue tracker. The development team can also be reached by email via icet@materialsmodeling.org.

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

icet-0.3.tar.gz (1.6 MB view details)

Uploaded Source

File details

Details for the file icet-0.3.tar.gz.

File metadata

  • Download URL: icet-0.3.tar.gz
  • Upload date:
  • Size: 1.6 MB
  • Tags: Source
  • Uploaded using Trusted Publishing? No
  • Uploaded via: twine/1.12.1 pkginfo/1.4.2 requests/2.18.4 setuptools/40.6.2 requests-toolbelt/0.8.0 tqdm/4.23.1 CPython/3.6.7

File hashes

Hashes for icet-0.3.tar.gz
Algorithm Hash digest
SHA256 aec41166af4ec7c3b11eed2a1c6c467ee31f1a992e8bf0a9f978d9d0510e4554
MD5 bb4b7d915af43341bc79ad2c4343f761
BLAKE2b-256 b8ed5acbaea50bf48d160e8708fda8d77c9112086cb0e8dcdc8c3625da52c283

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