[project]
name = "avogadro-generators"
version = "2.0.0"
authors =  [
    { name = "Allison Vacanti", email = "allison.vacanti@kitware.com" },
    { name = "Kyle Lutz", email = "kyle.lutz@kitware.com" },
    { name = "Marcus D. Hanwell", email = "marcus.hanwell@kitware.com" },
    { name = "Geoffrey Hutchison", email = "geoff.hutchison@gmail.com" },
    { name = "Eric Berquist", email = "eric.berquist@gmail.com" },
    { name = "Shiv Upadhyay", email = "shivnupadhyay@gmail.com" },
    { name = "Amanda E. Dumi", email = "amanda.e.dumi@gmail.com" },
    { name = "Adrea Snow", email = "adrea.snow@gmail.com" },
    { name = "Christian Clauss", email = "cclauss@me.com" },
    { name = "Ty Balduf", email = "tbalduf@gmail.com" },
    { name = "Javier Cerezo", email = "javier.cerezo@um.es" },
    { name = "Matthew Milner", email = "matterhorn103@proton.me" },
    { name = "Brock A. Dyer", email = "brockdyer03@gmail.com" },
]
license = "BSD-3-Clause"
description = "Scripts for generating input files for computational chemistry packages"
readme = "README.md"

[project.scripts]
avogadro-generators = "avogadro_generators:main"

[build-system]
requires = ["uv_build>=0.10.2,<0.11.0"]
build-backend = "uv_build"

[tool.avogadro]
minimum-avogadro-version = "1.103"

[[tool.avogadro.input-generators]]
identifier = "dalton"
program-name = "Dalton"
input-format = "cjson"
support.molecular = true
support.periodic = false
user-options = "src/avogadro_generators/dalton/options.json"

[[tool.avogadro.input-generators]]
identifier = "gamessuk"
program-name = "GAMESS-UK"
input-format = "cjson"
support.molecular = true
support.periodic = false
user-options = "src/avogadro_generators/gamessuk/options.json"

[[tool.avogadro.input-generators]]
identifier = "gaussian"
program-name = "Gaussian"
input-format = "cjson"
support.molecular = true
support.periodic = false
user-options = "src/avogadro_generators/gaussian/options.json"

[[tool.avogadro.input-generators]]
identifier = "molpro"
program-name = "MOLPRO"
input-format = "cjson"
support.molecular = true
support.periodic = false
user-options = "src/avogadro_generators/molpro/options.json"

[[tool.avogadro.input-generators]]
identifier = "mopac"
program-name = "MOPAC"
input-format = "cjson"
support.molecular = true
support.periodic = false
user-options = "src/avogadro_generators/mopac/options.json"
highlight-styles = "src/avogadro_generators/mopac/syntax.toml"

[[tool.avogadro.input-generators]]
identifier = "nwchem"
program-name = "NWChem"
input-format = "cjson"
support.molecular = true
support.periodic = false
user-options = "src/avogadro_generators/nwchem/options.json"
highlight-styles = "src/avogadro_generators/nwchem/syntax.toml"

[[tool.avogadro.input-generators]]
identifier = "orca"
program-name = "ORCA"
input-format = "cjson"
support.molecular = true
support.periodic = false
user-options = "src/avogadro_generators/orca/options.toml"
highlight-styles = "src/avogadro_generators/orca/syntax.toml"

[[tool.avogadro.input-generators]]
identifier = "psi4"
program-name = "Psi"
input-format = "cjson"
support.molecular = true
support.periodic = false
user-options = "src/avogadro_generators/psi4/options.json"

[[tool.avogadro.input-generators]]
identifier = "pyscf"
program-name = "PySCF"
input-format = "cjson"
support.molecular = true
support.periodic = false
user-options = "src/avogadro_generators/pyscf/options.json"

[[tool.avogadro.input-generators]]
identifier = "qchem"
program-name = "Q-Chem"
input-format = "cjson"
support.molecular = true
support.periodic = false
user-options = "src/avogadro_generators/qchem/options.json"

[[tool.avogadro.input-generators]]
identifier = "terachem"
program-name = "TeraChem"
input-format = "cjson"
support.molecular = true
support.periodic = false
user-options = "src/avogadro_generators/terachem/options.json"

[tool.pixi.workspace]
channels = ["conda-forge"]
platforms = ["win-64", "win-arm64", "linux-64", "linux-aarch64", "osx-64", "osx-arm64"]

[tool.pixi.pypi-dependencies]
avogadro_generators = { path = ".", editable = true }

[tool.pixi.tasks]
