No project description provided

Project description

Overview

Workflow is a Python toolkit for building interatomic potential creation and atomistic simulation workflows.

The main functions of Workflow is to efficiently parallelise operations over a set of atomic configurations (Atomic Simulation Environment's "Atoms" objects). Given an operation that is defined to act on a single configuration (e.g. evaluate energy of a structure with CASTEP ASE calculator), Workflow may apply the operation to multiple configurations in parallel. Workflow also interfaces with ExPyRe to manage evaluation of (autoparallelized) Python functions via a queueing system on a (remote) cluster.

For examples and more information see documentation

wfl and its dependencies may be installed via pip install wfl.

Recent changes

v0.3.2:

Add + operator for combining ConfigSet objects
Improved wfl.generate.md logging
Little bug fixes / error message improvements

v0.3.1:

additional updates to file-based calculators for ASE v3.23.
fixes to parity plots

v0.3.0:

Update the file-based calculators (Orca, FHI-Aims, Vasp, Quantum Espresso, Castep) to work with with ASE v3.23. This update breaks backwards-compatibility. For compatibility with with the ASE v3.22 see use wfl v0.2.8 or earlier.

v0.2.8:

Latest version compatible with ASE v3.22.x. To install, use pip install wfl==0.2.8.

For older changes see documentation.

Project details

Release history Release notifications | RSS feed

This version

0.3.3

Jan 23, 2025

0.3.2

Oct 23, 2024

0.3.1

Sep 3, 2024

0.3.0

May 24, 2024

0.2.8

Sep 3, 2024

0.2.7

May 19, 2024

0.2.6

May 19, 2024

0.2.5

May 17, 2024

Download files

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

Source Distribution

wfl-0.3.3.tar.gz (243.7 kB view details)

Uploaded Jan 23, 2025 Source

Built Distribution

wfl-0.3.3-py3-none-any.whl (248.6 kB view details)

Uploaded Jan 23, 2025 Python 3

File details

Details for the file wfl-0.3.3.tar.gz.

File metadata

Download URL: wfl-0.3.3.tar.gz
Upload date: Jan 23, 2025
Size: 243.7 kB
Tags: Source
Uploaded using Trusted Publishing? Yes
Uploaded via: twine/6.0.1 CPython/3.12.8

File hashes

Hashes for wfl-0.3.3.tar.gz
Algorithm	Hash digest
SHA256	`768179555b16f2de02a9a287ed6453def4e5be547db66f4e4ed603580e2e89df`
MD5	`0e9f3b3627c1bffc05a4612fa4289f17`
BLAKE2b-256	`a0c9264d6ce2381b784f0f9431988b4d920a89fc0b5487601486fe83a3789a6b`

See more details on using hashes here.

Provenance

The following attestation bundles were made for wfl-0.3.3.tar.gz:

Publisher: publish_to_pypi.yml on libAtoms/workflow

Attestations: Values shown here reflect the state when the release was signed and may no longer be current.

Statement:
- Statement type: https://in-toto.io/Statement/v1
- Predicate type: https://docs.pypi.org/attestations/publish/v1
- Subject name: wfl-0.3.3.tar.gz
- Subject digest: 768179555b16f2de02a9a287ed6453def4e5be547db66f4e4ed603580e2e89df
- Sigstore transparency entry: 165025277
- Sigstore integration time: Jan 23, 2025
Source repository:
- Permalink: libAtoms/workflow@b1cdb708d896411b3d6d41cf8e7de863e4a0af28
- Branch / Tag: refs/tags/v0.3.3
- Owner: https://github.com/libAtoms
- Access: public
Publication detail:
- Token Issuer: https://token.actions.githubusercontent.com
- Runner Environment: github-hosted
- Publication workflow: publish_to_pypi.yml@b1cdb708d896411b3d6d41cf8e7de863e4a0af28
- Trigger Event: push