pyproject.toml

[project]
name = "cp2k-spm-tools"
description = "CP2K Scanning Probe Microscopy tools."
version = "1.4.4"
authors = [
    { name = "Kristjan Eimre", email = "kristjaneimre@gmail.com" },
    { name = "Edoardo Baldi", email = "edoardo.baldi@empa.ch" },
]
readme = "README.md"
license = { file = "LICENSE" }
requires-python = ">=3.8"
classifiers = [
    "Programming Language :: Python :: 3",
    "License :: OSI Approved :: MIT License",
    "Operating System :: OS Independent",
]

dependencies = [
    "numpy >= 1.22, < 2",
    "scipy >= 1.10, < 2",
    "ase >= 3.15, < 4",
    "matplotlib >= 3.0, < 4",
    "mpi4py > 3.1",
]

[project.urls]
"Homepage" = "https://github.com/nanotech-empa/cp2k-spm-tools"
"Bug Tracker" = "https://github.com/nanotech-empa/cp2k-spm-tools/issues"

[project.optional-dependencies]
dev = ["ruff", "pre-commit"]

[project.scripts]
cp2k-bader-bond-order = "cp2k_spm_tools.cli.bader_bond_order:main"
cp2k-crop-orbs-wfn = "cp2k_spm_tools.cli.crop_orbs_wfn:main"
cp2k-cube-from-wfn = "cp2k_spm_tools.cli.cube_from_wfn:main"
cp2k-cube-operations = "cp2k_spm_tools.cli.cube_operations:main"
cp2k-cube-single-column = "cp2k_spm_tools.cli.cube_single_column:main"
cp2k-cube-split = "cp2k_spm_tools.cli.cube_split:main"
cp2k-hrstm-from-wfn = "cp2k_spm_tools.cli.hrstm_from_wfn:main"
cp2k-overlap-from-wfn = "cp2k_spm_tools.cli.overlap_from_wfns:main"
cp2k-stm-sts-wfn = "cp2k_spm_tools.cli.stm_sts_from_wfn:main"
cp2k-stm-sts-plot = "cp2k_spm_tools.cli.stm_sts_plotter:main"

[build-system]
requires = ["setuptools>=61.0"]
build-backend = "setuptools.build_meta"

[tool.setuptools]
packages = [
    "cp2k_spm_tools",
    "cp2k_spm_tools.cli",
    "cp2k_spm_tools.hrstm_tools",
]

[tool.ruff]
line-length = 120
exclude = ["*.ipynb"]

[tool.ruff.lint]
fixable = ["ALL"]
select = ["E", "F", "I", "W"]
ignore = ["E402", "E501", "E741", "E722"]