sci-physics/gpaw
GPAW is a density-functional theory (DFT) Python code based on the projector-augmented wave (PAW) method and the atomic simulation environment (ASE)
Screenshots
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gpaw-24.6.0~amd64+setups +fftw +blas_openblas +openmp mpi scalapack vdwxc elpa test python_targets_python3_11 python_targets_python3_12 debug
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Browse License: GPL-3 Overlay: phackerlay -
gpaw-24.1.0~amd64+setups +fftw +blas_openblas +openmp mpi scalapack vdwxc elpa test python_targets_python3_11 python_targets_python3_12 debug
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Runtime Dependencies
gpaw-24.6.0
<dev-python/numpy-2[python_targets_python3_11
(-)
?
,python_targets_python3_12
(-)
?
]
dev-python/pyyaml[python_targets_python3_11
(-)
?
,python_targets_python3_12
(-)
?
]
>=dev-python/scipy-1.6.0[python_targets_python3_11
(-)
?
,python_targets_python3_12
(-)
?
]
>=sci-physics/ase-3.22.1[python_targets_python3_11
(-)
?
,python_targets_python3_12
(-)
?
]
>=sci-libs/libxc-3
<sci-libs/libxc-7
blas_openblas?
( sci-libs/openblas )
setups?
( sci-libs/gpaw-setups )
fftw?
( sci-libs/fftw )
mpi?
( virtual/mpi sci-libs/fftw[mpi] )
scalapack?
( sci-libs/scalapack )
elpa?
( ||
( =sci-libs/elpa-2021.11.001 =sci-libs/elpa-2019.11.001 )
)
python_targets_python3_11?
( dev-lang/python:3.11 )
python_targets_python3_12?
( dev-lang/python:3.12 )
gpaw-24.1.0
<dev-python/numpy-2[python_targets_python3_11
(-)
?
,python_targets_python3_12
(-)
?
]
dev-python/pyyaml[python_targets_python3_11
(-)
?
,python_targets_python3_12
(-)
?
]
>=dev-python/scipy-1.6.0[python_targets_python3_11
(-)
?
,python_targets_python3_12
(-)
?
]
>=sci-physics/ase-3.22.1[python_targets_python3_11
(-)
?
,python_targets_python3_12
(-)
?
]
>=sci-libs/libxc-3
<sci-libs/libxc-7
blas_openblas?
( sci-libs/openblas )
setups?
( sci-libs/gpaw-setups )
fftw?
( sci-libs/fftw )
mpi?
( virtual/mpi sci-libs/fftw[mpi] )
scalapack?
( sci-libs/scalapack )
elpa?
( ||
( =sci-libs/elpa-2021.11.001 =sci-libs/elpa-2019.11.001 )
)
python_targets_python3_11?
( dev-lang/python:3.11 )
python_targets_python3_12?
( dev-lang/python:3.12 )