pyproject.toml

[build-system]
requires = [
	"ase",
	"atomistics",
	"matgl",
	"matplotlib",
	"nglview",
	"numpy",
	"pandas",
	"phonopy",
	"pyiron_atomistics",
	"pyiron_base",
	"pyiron_contrib",
	"pyiron_workflow",
	"pymatgen",
	"scipy",
	"sqlalchemy",
	"structuretoolkit",
    "setuptools",
    "versioneer[toml]==0.29",
]
build-backend = "setuptools.build_meta"

[project]
name = "pyiron_nodes"
description = "pyiron_nodes - Nodes for `pyiron_workflows` with a focus on atomistic workflows."
readme = "docs/README.md"
keywords = [ "pyiron",]
requires-python = ">=3.11, <3.13"
classifiers = [
    "Development Status :: 3 - Alpha",
    "Topic :: Scientific/Engineering",
    "License :: OSI Approved :: BSD License",
    "Intended Audience :: Science/Research",
    "Operating System :: Unix",  # Because of Lammps dependency -- can change in the future
    "Programming Language :: Python :: 3.11",
    "Programming Language :: Python :: 3.12",
]
dependencies = [
    "ase==3.23.0",
	"atomistics==0.1.32",
	"lammps==2024.06.27",
	"matgl==1.1.3",
	"matplotlib==3.9.2",
	"nglview==3.1.2",
	"numpy==1.26.4",
	"pandas==2.2.2",
	"phonopy==2.26.6",
	"pyiron_atomistics==0.6.11",
	"pyiron_base==0.9.12",
	"pyiron_contrib==0.1.18",
  	"pyiron_workflow==0.10.2",
	"pymatgen==2024.8.9",
	"scipy==1.14.1",
	"sqlalchemy==2.0.32",
	"structuretoolkit==0.0.28",
]
dynamic = [ "version",]
authors = [
    { name = "Joerg Neugebauer"},
    { name = "Liam Huber", email = "liamhuber@greyhavensolutions.com" },
]

[project.license]
file = "LICENSE"

[project.urls]
Homepage = "https://pyiron.org/"
Documentation = "https://pyiron_nodes.readthedocs.io"
Repository = "https://github.com/pyiron/pyiron_nodes"

[tool.versioneer]
VCS = "git"
style = "pep440-pre"
versionfile_source = "pyiron_nodes/_version.py"
parentdir_prefix = "pyiron_nodes"
tag_prefix = "pyiron_nodes-"

[tool.setuptools.packages.find]
include = [ "pyiron_nodes*",]

[tool.setuptools.dynamic.version]
attr = "pyiron_nodes.__version__"