pyproject.toml

[build-system]
# build the package with [flit](https://flit.readthedocs.io)
requires = ["flit_core >=3.4,<4"]
build-backend = "flit_core.buildapi"

[project]
name = "aiida-defects"
dynamic = ["version"]  # read from aiida_defects/__init__.py
description = "AiiDA-Defects is a plugin for the AiiDA computational materials science framework, and provides tools and automated workflows for the study of defects in materials."
authors = [{name = "The AiiDA-Defects developers"}]
readme = "README.md"
license = {file = "LICENSE"}
classifiers = [
    "Programming Language :: Python",
    "Intended Audience :: Science/Research",
    "License :: OSI Approved :: MIT License",
    "Natural Language :: English",
    "Development Status :: 4 - Beta",
    "Framework :: AiiDA"
]
keywords = ["aiida", "plugin"]
requires-python = ">=3.8"
dependencies = [
    "aiida-core>=2.0,<3",
    "aiida-quantumespresso>=4.2.0",
]

[project.urls]
Source = "https://github.com/epfl-theos/aiida-defects"

[project.optional-dependencies]
testing = [
    "pgtest~=1.3.1",
    "wheel~=0.31",
    "pytest~=6.0",
    "pytest-cov"
]

[project.entry-points."aiida.data"]
"defects.array.stability" = "aiida_defects.data.data:StabilityData"

[project.entry-points."aiida.workflows"]
"defects.formation_energy.qe" = "aiida_defects.formation_energy.formation_energy_qe:FormationEnergyWorkchainQE"
"defects.formation_energy.chemical_potential" = "aiida_defects.formation_energy.chemical_potential.chemical_potential:ChemicalPotentialWorkchain"
"defects.formation_energy.siesta" = "aiida_defects.formation_energy.formation_energy_siesta:FormatonEnergyWorkchainSiesta"
"defects.formation_energy.corrections.gaussian_countercharge" = "aiida_defects.formation_energy.corrections.gaussian_countercharge.gaussian_countercharge:GaussianCounterChargeWorkchain"
"defects.formation_energy.corrections.gaussian_countercharge.model_potential" = "aiida_defects.formation_energy.corrections.gaussian_countercharge.model_potential.model_potential:ModelPotentialWorkchain"
"defects.formation_energy.corrections.point_countercharge" = "aiida_defects.formation_energy.corrections.point_countercharge.point_countercharge:PointCounterChargeWorkchain"
"defects.formation_energy.potential_alignment" = "aiida_defects.formation_energy.potential_alignment.potential_alignment:PotentialAlignmentWorkchain"

[tool.flit.module]
name = "aiida_defects"


[tool.pytest.ini_options]
# Configuration for [pytest](https://docs.pytest.org)
python_files = "test_*.py example_*.py"
filterwarnings = [
    "ignore::DeprecationWarning:aiida:",
    "ignore::DeprecationWarning:plumpy:",
    "ignore::DeprecationWarning:yaml:",
]