SIMPLE/pyproject.toml at main · EMSL-Computing/SIMPLE · GitHub

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[build-system]
requires = ["hatchling>=1.27"]
build-backend = "hatchling.build"

[project]
name = "simple-ree"
version = "0.1.0"
description = "SIMPLE molecular-simulation workflow automation for rare earth element systems."
readme = "README.md"
requires-python = ">=3.11,<3.12"
license = "BSD-2-Clause"
license-files = ["LICENSE", "THIRD_PARTY_NOTICES.md"]
authors = [
  { name = "Kim H." }
]
dependencies = [
  "fastapi>=0.115",
  "gemmi>=0.7.5",
  "jinja2>=3.1.6",
  "matplotlib>=3.8",
  "MDAnalysis>=2.8",
  "networkx>=3.0",
  "numpy>=1.26,<2",
  "platformdirs>=4.0",
  "python-multipart>=0.0.18",
  "PySide6>=6.7",
  "propka>=3.5",
  "pydantic>=2.12",
  "requests>=2.32.4",
  "rich>=14.3",
  "tomlkit>=0.14",
  "typer>=0.24",
  "uvicorn>=0.32",
]

[project.optional-dependencies]
mpi = [
  "mpi4py>=4.0",
]
dev = [
  "pytest>=9.0",
]

[project.scripts]
simple = "amber_metallo.cli:app"
simple-gui = "GUI:main"
simple-free-energy = "FreeE:main"
simple-analyze = "analyses:main"

[tool.hatch.build.targets.wheel]
packages = ["src/amber_metallo"]
include = [
  "src/amber_metallo/qm/templates/*.tmpl",
  "src/amber_metallo/qm/editor/assets/*",
  "src/amber_metallo/gui_app/web_static/*",
  "src/amber_metallo/data/opc_duvail/*",
]

[tool.hatch.build.targets.wheel.force-include]
"GUI.py" = "GUI.py"
"FreeE.py" = "FreeE.py"
"analyses.py" = "analyses.py"
"REF_DATA/N8888/N8888_h.pdb" = "amber_metallo/data/ref_data/N8888/N8888_h.pdb"
"REF_DATA/N8888/N88_h.frcmod" = "amber_metallo/data/ref_data/N8888/N88_h.frcmod"
"REF_DATA/N8888/N88_h_ptmpsi.lib" = "amber_metallo/data/ref_data/N8888/N88_h_ptmpsi.lib"
"REF_DATA/HAH/HAH_h.pdb" = "amber_metallo/data/ref_data/HAH/HAH_h.pdb"
"REF_DATA/HAH/HAH_h.frcmod" = "amber_metallo/data/ref_data/HAH/HAH_h.frcmod"
"REF_DATA/HAH/HAH_h_ptmpsi.lib" = "amber_metallo/data/ref_data/HAH/HAH_h_ptmpsi.lib"
"REF_DATA/Choline/CH1_h.pdb" = "amber_metallo/data/ref_data/Choline/CH1_h.pdb"
"REF_DATA/Choline/CH1_h.frcmod" = "amber_metallo/data/ref_data/Choline/CH1_h.frcmod"
"REF_DATA/Choline/CH1_h_ptmpsi.lib" = "amber_metallo/data/ref_data/Choline/CH1_h_ptmpsi.lib"
"REF_DATA/Ethylene-glycol/EG1_h.pdb" = "amber_metallo/data/ref_data/Ethylene-glycol/EG1_h.pdb"
"REF_DATA/Ethylene-glycol/EG1_h.frcmod" = "amber_metallo/data/ref_data/Ethylene-glycol/EG1_h.frcmod"
"REF_DATA/Ethylene-glycol/EG1_h_ptmpsi.lib" = "amber_metallo/data/ref_data/Ethylene-glycol/EG1_h_ptmpsi.lib"
"REF_DATA/Acetone/ACN_h.frcmod" = "amber_metallo/data/ref_data/Acetone/ACN_h.frcmod"
"REF_DATA/Acetone/ACN_h_ptmpsi.lib" = "amber_metallo/data/ref_data/Acetone/ACN_h_ptmpsi.lib"
"REF_DATA/Ethanol/EtOH_h.frcmod" = "amber_metallo/data/ref_data/Ethanol/EtOH_h.frcmod"
"REF_DATA/Ethanol/EtOH_h_ptmpsi.lib" = "amber_metallo/data/ref_data/Ethanol/EtOH_h_ptmpsi.lib"
"REF_DATA/Methanol/MeOH_h.frcmod" = "amber_metallo/data/ref_data/Methanol/MeOH_h.frcmod"
"REF_DATA/Methanol/MeOH_h_ptmpsi.lib" = "amber_metallo/data/ref_data/Methanol/MeOH_h_ptmpsi.lib"
"REF_DATA/N8888_Br_Hexanoic_Acid/lj_1264_pol_augmented.dat" = "amber_metallo/data/ref_data/N8888_Br_Hexanoic_Acid/lj_1264_pol_augmented.dat"
"REF_DATA/Choline_Cl_Ethylene_glycol/lj_1264_pol_augmented.dat" = "amber_metallo/data/ref_data/Choline_Cl_Ethylene_glycol/lj_1264_pol_augmented.dat"

[tool.pytest.ini_options]
pythonpath = ["src"]
testpaths = ["tests"]