# automatically generated by g-sorcery
# please do not edit this file

EAPI=8

REALNAME="${PN}"
LITERALNAME="${PN}"
REALVERSION="${PV}"
DIGEST_SOURCES="yes"
PYTHON_COMPAT=( python{3_11,3_12,3_13,3_14} )
DISTUTILS_USE_PEP517=standalone

inherit python-r1 gs-pypi

DESCRIPTION="atomate has implementations of FireWorks workflows for Materials Science"

HOMEPAGE="https://github.com/hackingmaterials/atomate"
LICENSE="modified BSD"
SRC_URI="https://files.pythonhosted.org/packages/source/${REALNAME::1}/${REALNAME}/${REALNAME}-${REALVERSION}.tar.gz"
SOURCEFILE="${REALNAME}-${REALVERSION}.tar.gz"
RESTRICT="test"

SLOT="0"
KEYWORDS="~amd64 ~x86"

IUSE="complete defects phonons plotting qchem"
DEPENDENCIES="dev-python/custodian[${PYTHON_USEDEP}]
	dev-python/FireWorks[${PYTHON_USEDEP}]
	dev-python/maggma[${PYTHON_USEDEP}]
	dev-python/monty[${PYTHON_USEDEP}]
	dev-python/networkx[${PYTHON_USEDEP}]
	dev-python/numpy[${PYTHON_USEDEP}]
	dev-python/pandas[${PYTHON_USEDEP}]
	dev-python/paramiko[${PYTHON_USEDEP}]
	dev-python/pydash[${PYTHON_USEDEP}]
	dev-python/pymatgen-analysis-diffusion[${PYTHON_USEDEP}]
	dev-python/pymatgen-analysis-defects[${PYTHON_USEDEP}]
	dev-python/pymatgen[${PYTHON_USEDEP}]
	dev-python/pymongo[${PYTHON_USEDEP}]
	>=dev-python/pyyaml-5.1.2[${PYTHON_USEDEP}]
	dev-python/ruamel-yaml[${PYTHON_USEDEP}]
	dev-python/scipy[${PYTHON_USEDEP}]
	>=dev-python/tqdm-4.65.0[${PYTHON_USEDEP}]
	complete? ( >=dev-python/matplotlib-1.5.2[${PYTHON_USEDEP}] )
	complete? ( dev-python/phonopy[${PYTHON_USEDEP}] )
	complete? ( dev-python/openbabel-wheel[${PYTHON_USEDEP}] )
	complete? ( >=dev-python/boto3-1.28.15[${PYTHON_USEDEP}] )
	complete? ( >=dev-python/flask-2.3.2[${PYTHON_USEDEP}] )
	complete? ( >=dev-python/coverage-7.2.7[${PYTHON_USEDEP}] )
	complete? ( >=dev-python/moto-4.1.14[${PYTHON_USEDEP}] )
	complete? ( >=dev-python/pytest-cov-4.1.0[${PYTHON_USEDEP}] )
	complete? ( >=dev-python/pytest-7.4.0[${PYTHON_USEDEP}] )
	defects? ( dev-python/pymatgen-analysis-defects[${PYTHON_USEDEP}] )
	phonons? ( dev-python/phonopy[${PYTHON_USEDEP}] )
	plotting? ( >=dev-python/matplotlib-1.5.2[${PYTHON_USEDEP}] )
	qchem? ( dev-python/openbabel-wheel[${PYTHON_USEDEP}] )"
BDEPEND="${DEPENDENCIES}"
RDEPEND="${DEPENDENCIES}"