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author | 2008-04-15 01:21:04 -0700 | |
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committer | 2008-04-15 01:21:04 -0700 | |
commit | 561b7121b0393a041330600e267dc6c49aa14dd7 (patch) | |
tree | 49712657e7e126d0f41ae9097737e3056c0a8aca /sci-physics | |
parent | python: add 2.5.2. (diff) | |
download | dberkholz-561b7121b0393a041330600e267dc6c49aa14dd7.tar.gz dberkholz-561b7121b0393a041330600e267dc6c49aa14dd7.tar.bz2 dberkholz-561b7121b0393a041330600e267dc6c49aa14dd7.zip |
octopus: Add a time-dependent density functional theory program.
Diffstat (limited to 'sci-physics')
-rw-r--r-- | sci-physics/octopus/Manifest | 2 | ||||
-rw-r--r-- | sci-physics/octopus/octopus-3.0.0.ebuild | 44 |
2 files changed, 46 insertions, 0 deletions
diff --git a/sci-physics/octopus/Manifest b/sci-physics/octopus/Manifest new file mode 100644 index 0000000..1b6a3eb --- /dev/null +++ b/sci-physics/octopus/Manifest @@ -0,0 +1,2 @@ +DIST octopus-3.0.0.tar.gz 3448044 RMD160 a6470e8803b237e3b7aa81bb7e9fe16d6669df4f SHA1 53cb51d96fdb9491a558803cb1c51eea869ebf43 SHA256 cdf31d17044b2de5b81f647085f9b40605ca48bc9e6170762f0a633d53cbde67 +EBUILD octopus-3.0.0.ebuild 1013 RMD160 e1e35fd1c5fe6c2f8b9c19a8d3a889505ebb7503 SHA1 fffdb976ee546fb38d45c63eb9d9ffd472107a71 SHA256 7b933168cbf66d80a4a3276ea18e44bb32d05f2c0ebe452a2a92072d95a6a338 diff --git a/sci-physics/octopus/octopus-3.0.0.ebuild b/sci-physics/octopus/octopus-3.0.0.ebuild new file mode 100644 index 0000000..9283d7b --- /dev/null +++ b/sci-physics/octopus/octopus-3.0.0.ebuild @@ -0,0 +1,44 @@ +# Copyright 1999-2007 Gentoo Foundation +# Distributed under the terms of the GNU General Public License v2 +# $Header: $ + +EAPI=1 + +inherit fortran + +FORTRAN="gfortran" + +DESCRIPTION="A first principles, electronic structure, excited states, time-dependent density functional theory program" +HOMEPAGE="http://www.tddft.org/programs/octopus/" +SRC_URI="http://www.tddft.org/programs/octopus/download/${PV}/${P}.tar.gz" +LICENSE="GPL-2" +SLOT="0" +KEYWORDS="~x86 ~amd64" +IUSE="mpi openmp" +RDEPEND="virtual/lapack + virtual/blas + sci-libs/fftw:3.0 + >=sci-libs/gsl-1.9 + mpi? ( virtual/mpi )" +DEPEND="${RDEPEND}" + +src_compile() { + econf \ + $(use_enable mpi) \ + $(use_enable openmp) \ + --with-fft=fftw3 \ + --disable-gsltest \ + FCFLAGS="${FFLAGS:- -O2}" \ + || die "econf failed" + emake || die "emake failed" +} + +src_test() { + emake test + elog "If eigenvalue tests failed, it may be because they didn't converge." + elog "This is not a problem." +} + +src_install() { + emake DESTDIR="${D}" install || die "emake install failed" +} |