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pyproject.toml
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[build-system]
requires = ["setuptools<=68"]
build-backend = "setuptools.build_meta"
[project]
name = "hdbo_benchmark"
version = "1.0.0"
dependencies = [
"numpy<2",
"botorch",
"seaborn",
"CairoSVG",
"wandb",
"click",
"lightning",
"fair-esm",
"poli-core@git+https://github.com/MachineLearningLifeScience/poli.git",
"poli-baselines@git+https://github.com/MachineLearningLifeScience/poli-baselines.git"
]
[project.optional-dependencies]
dev = [
"mypy",
"pandas-stubs",
"types-Pillow",
"ruff",
"black",
"isort",
"pre-commit",
"tox",
]
bounce = [
"poli-baselines[bounce]@git+https://github.com/MachineLearningLifeScience/poli-baselines.git"
]
ax = [
"poli-baselines[ax]@git+https://github.com/MachineLearningLifeScience/poli-baselines.git"
]
alebo = [
"poli-baselines[alebo]@git+https://github.com/MachineLearningLifeScience/poli-baselines.git"
]
baxus = [
"poli-baselines[baxus]@git+https://github.com/MachineLearningLifeScience/poli-baselines.git"
]
saasbo = [
"poli-baselines[saasbo]@git+https://github.com/MachineLearningLifeScience/poli-baselines.git"
]
vanilla_bo = [
"poli-baselines[vanilla_bo]@git+https://github.com/MachineLearningLifeScience/poli-baselines.git"
]
pr = [
"poli-baselines[pr]@git+https://github.com/MachineLearningLifeScience/poli-baselines.git"
]
lambo2 = ["poli-baselines[lambo2]@git+https://github.com/MachineLearningLifeScience/poli-baselines.git"]
tdc = ["poli-core[tdc]@git+https://MachineLearningLifeScience/poli.git"]
foldx = ["poli-core[foldx]@git+https://MachineLearningLifeScience/poli.git"]
rasp = ["poli-core[rasp]@git+https://MachineLearningLifeScience/poli.git"]
ehrlich = ["poli-core[ehrlich]@git+https://MachineLearningLifeScience/poli.git"]
[tool.mypy]
python_version = "3.10"
warn_return_any = true
warn_unused_configs = true
ignore_missing_imports = true
[tool.isort]
profile = "black"
[tool.pytest.ini_options]
markers = [
"hdbo_base: base tests for HDBO",
"hdbo_ax: tests for HDBO with Ax",
"hdbo_baxus: tests for HDBO with BAxUS",
"hdbo_alebo: tests for HDBO with Alebo",
"hdbo_bounce: tests for HDBO with Bounce",
"hdbo_pr: tests for HDBO with PR",
"hdbo_lambo2: tests for HDBO with Lambo2",
]