pyproject.toml

[build-system]
requires = ["setuptools>=61"]
build-backend = "setuptools.build_meta"

[project]
name = "md-workflows"
version = "0.1.0"
description = "Molecular dynamics workflow orchestration scripts"
requires-python = ">=3.10"

[project.scripts]
"md_workflows.param_prot" = "md_workflows.cli:param_prot_cli"
"md_workflows.make_crystal" = "md_workflows.cli:make_crystal_cli"
"md_workflows.make_waterbox" = "md_workflows.cli:make_waterbox_cli"
"md_workflows.solvate" = "md_workflows.cli:solvate_cli"
"md_workflows.minimize" = "md_workflows.cli:minimize_cli"
"md_workflows.equilibrate" = "md_workflows.cli:equilibrate_cli"
"md_workflows.resolvate" = "md_workflows.cli:resolvate_cli"
"md_workflows.run_params_gaussian" = "md_workflows.cli:run_params_gaussian_cli"
"md_workflows.mdmx" = "md_workflows.workflows.mdmx:_cli"

[tool.setuptools]
packages = ["md_workflows", "md_workflows.workflows"]