[build-system]
build-backend = "uv_build"
requires = [
    "uv_build>=0.9.0,<0.10.0",
]

[project]
name = "pmsco"
version = "4.2.0"
description = "PSI Multiple Scattering Cluster Optimization"
classifiers = ["Private :: Do Not Upload"]
authors = [
    { name = "Matthias Muntwiler", email = "matthias.muntwiler@psi.ch" },
    { name = "Frederik Schirdewahn", email = "frederik.schirdewahn@psi.ch" },
]
maintainers = [
    { name = "Matthias Muntwiler", email = "matthias.muntwiler@psi.ch" },
]
license = "Apache-2.0"
license-files = ["LICEN[CS]E*", "NOTICE*"]
requires-python = ">=3.10, <3.14"
dependencies = [
    "ase",
    "fasteners",
    "future",
    "h5py",
    "ipython",
    "ipykernel",
    "jsonschema",
    "matplotlib",
    "mpi4py",
    "networkx",
    "numpy >= 1.22, < 2",
    "periodictable",
    "scikit-learn",
    "scipy",
    "sqlalchemy == 1.4",
    "statsmodels",
    "edac",
    "loess",
    "phagen",
]
readme = "README.md"

[project.optional-dependencies]
boss = [
    "aalto-boss",
]

[project.scripts]
pmsco = "pmsco.pmsco:main"

[dependency-groups]
dev = [
    "gitpython",
    "mock",
    "pynose",
    "ruff>=0.14.10",
]

[tool.uv]
required-version = ">=0.9.0"

[tool.uv.sources]
edac = { workspace = true, editable = false }
loess = { workspace = true, editable = false }
phagen = { workspace = true, editable = false }

[tool.uv.workspace]
members = [
    "subprojects/edac",
    "subprojects/loess",
    "subprojects/phagen",
]

[tool.uv.build-backend]
module-name = "pmsco"
module-root = ""
namespace = true

[tool.ruff.lint]
# ignore the following violations:
# E26 - block comment
# E4 - import not at top
# E5 - long lines
# E741 - l variables
# F401 - unused import
# F841 - unused local variable
# W2 - trailing whitespace
# https://docs.astral.sh/ruff/rules/
select = ["E", "F", "W"]
ignore = ["E26","E4","E5","E741","F401","F841","W2"]