diff --git a/README.md b/README.md index 8bcb7f9..b44dad3 100644 --- a/README.md +++ b/README.md @@ -1,6 +1,4 @@ -# aiida-wannier90-workflows - -Advanced AiiDA workflows for automated Wannierisation. +# `aiida-wannier90-workflows` | | | |-----|----------------------------------------------------------------------------| @@ -9,15 +7,10 @@ Advanced AiiDA workflows for automated Wannierisation. |Build status| [![Build Status](https://github.com/aiidateam/aiida-wannier90-workflows/actions/workflows/ci.yml/badge.svg)](https://github.com/aiidateam/aiida-wannier90-workflows/actions) [![Coverage Status](https://codecov.io/gh/aiidateam/aiida-wannier90-workflows/branch/main/graph/badge.svg)](https://codecov.io/gh/aiidateam/aiida-wannier90-workflows/tree/main) | |Activity| [![PyPI-downloads](https://img.shields.io/pypi/dm/aiida-wannier90-workflows.svg?style=flat)](https://pypistats.org/packages/aiida-wannier90-workflows) [![Commit Activity](https://img.shields.io/github/commit-activity/m/aiidateam/aiida-wannier90-workflows.svg)](https://github.com/aiidateam/aiida-wannier90-workflows/pulse) +Advanced AiiDA workflows for automated Wannierisation. -The protocol for automating the construction of Wannier functions is discussed in the following articles - -* Junfeng Qiao, Giovanni Pizzi, Nicola Marzari, - *Projectability disentanglement for accurate and automated electronic-structure Hamiltonians*, arXiv:2303.07877; - , . -* Valerio Vitale, Giovanni Pizzi, Antimo Marrazzo, Jonathan Yates, Nicola Marzari, Arash Mostofi, - *Automated high-throughput Wannierisation*, npj Computational Materials 6, 66 (2020); - , , . +The protocol for automating the construction of Wannier functions is discussed +in the articles listed in the [Support and citations](#support-and-citations). ## Installation @@ -34,3 +27,27 @@ The protocol for automating the construction of Wannier functions is discussed i cd aiida-wannier90-workflows/ pip install -e . ``` + +## Examples + +See the [examples](examples/) folder on how to use the workflows. + +## Support and citations + +If you find this package useful, please cite the following articles + +* Junfeng Qiao, Giovanni Pizzi, Nicola Marzari, + *Projectability disentanglement for accurate and automated electronic-structure Hamiltonians*, npj Computational Materials 9, 208 (2023) + * + * + * +* Junfeng Qiao, Giovanni Pizzi, Nicola Marzari, + *Automated mixing of maximally localized Wannier functions into target manifolds*, npj Computational Materials 9, 206 (2023) + * + * + * +* Valerio Vitale, Giovanni Pizzi, Antimo Marrazzo, Jonathan Yates, Nicola Marzari, Arash Mostofi, + *Automated high-throughput Wannierisation*, npj Computational Materials 6, 66 (2020) + * + * + * diff --git a/pyproject.toml b/pyproject.toml index 4403707..8e9b028 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -8,11 +8,7 @@ build-backend = "flit_core.buildapi" name = "aiida-wannier90-workflows" dynamic = ["version"] # read from aiida_wannier90_workflows/__init__.py description = "Advanced AiiDA workflows for Wannier90" -authors = [ - { name = "Junfeng Qiao" }, - { name = "Antimo Marrazzo" }, - { name = "Giovanni Pizzi" } -] +authors = [{name = 'The AiiDA team', email = 'developers@aiida.net'}] readme = "README.md" license = { file = "LICENSE" } classifiers = [ diff --git a/src/aiida_wannier90_workflows/__init__.py b/src/aiida_wannier90_workflows/__init__.py index c262896..e816556 100644 --- a/src/aiida_wannier90_workflows/__init__.py +++ b/src/aiida_wannier90_workflows/__init__.py @@ -1,3 +1,3 @@ """A set of advanced AiiDA Wannier90 Workchain.""" -__version__ = "2.1.0" +__version__ = "2.2.0"