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pkgbase = python-qcengine
	pkgdesc = Quantum chemistry program executor and IO standardizer (QCSchema) for quantum chemistry
	pkgver = 0.50.0
	pkgrel = 1
	url = https://molssi.github.io/QCEngine/
	arch = any
	license = BSD-3-Clause
	checkdepends = python-pydantic-settings
	checkdepends = python-pytest
	makedepends = git
	makedepends = python-build
	makedepends = python-installer
	makedepends = python-setuptools-scm
	depends = python
	depends = python-numpy
	depends = python-psutil
	depends = python-py-cpuinfo
	depends = python-pydantic
	depends = python-yaml
	depends = python-qcelemental
	optdepends = python-msgpack
	optdepends = python-pkg_resources
	optdepends = python-pytest
	optdepends = python-pytorch
	optdepends = rdkit
	optdepends = dftd3
	optdepends = dftd4
	optdepends = gamess
	optdepends = mopac
	optdepends = mrchem
	optdepends = nwchem
	optdepends = openmm
	optdepends = psi4
	optdepends = python-optking
	optdepends = python-pyberny
	optdepends = xtb
	source = git+https://github.com/MolSSI/QCEngine.git#tag=v0.50.0
	sha256sums = SKIP

pkgname = python-qcengine