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| author |   Christoph Junghans <ottxor@gentoo.org> | 2013-06-02 11:40:15 -0600 |
|---|---|---|
| committer | Christoph Junghans <ottxor@gentoo.org> | 2013-06-02 11:40:26 -0600 |
| commit | bc4bf551f3e119a3960e469530cc3695bd80cc92 (patch) | |
| tree | 808d2295be148989e494cb51e313797b1561c5d0 /sci-chemistry | |
| parent | sync with gx86 (diff) | |
| download | sci-bc4bf551f3e119a3960e469530cc3695bd80cc92.tar.gz sci-bc4bf551f3e119a3960e469530cc3695bd80cc92.tar.bz2 sci-bc4bf551f3e119a3960e469530cc3695bd80cc92.zip | |
initial commit
Package-Manager: portage-2.2.0_alpha177
Diffstat (limited to 'sci-chemistry')
| -rw-r--r-- | sci-chemistry/mdsctk/ChangeLog | 9 | ||||
| -rw-r--r-- | sci-chemistry/mdsctk/Manifest | 1 | ||||
| -rw-r--r-- | sci-chemistry/mdsctk/mdsctk-1.0.0.ebuild | 51 | ||||
| -rw-r--r-- | sci-chemistry/mdsctk/metadata.xml | 12 |
4 files changed, 73 insertions, 0 deletions
diff --git a/sci-chemistry/mdsctk/ChangeLog b/sci-chemistry/mdsctk/ChangeLog new file mode 100644 index 000000000..83aa8bc59 --- /dev/null +++ b/sci-chemistry/mdsctk/ChangeLog @@ -0,0 +1,9 @@ +# ChangeLog for sci-chemistry/mdsctk +# Copyright 1999-2013 Gentoo Foundation; Distributed under the GPL v2 +# $Header: $ + +*mdsctk-1.0.0 (02 Jun 2013) + + 02 Jun 2013; Christoph Junghans <ottxor@gentoo.org> +mdsctk-1.0.0.ebuild, + +metadata.xml: + initial commit diff --git a/sci-chemistry/mdsctk/Manifest b/sci-chemistry/mdsctk/Manifest new file mode 100644 index 000000000..6517eec90 --- /dev/null +++ b/sci-chemistry/mdsctk/Manifest @@ -0,0 +1 @@ +DIST mdsctk-1.0.0.tar.gz 2476647 SHA256 e1b15dd9c8f950824d8aebd633987761793eea76d8234610a1fb2b94f3895eb1 SHA512 60fb0bc93776309c1a20fb2ffaee3e8d6c7a31724b3139e923a41c6ef23110c78d2b273e30c827b772c0e17e2835ebb3873b127e18447566ec78a2b428a2294d WHIRLPOOL 3598b1a01a12e0557cb160f0c0b0e6d76faddf6026f39eedd3d8c3336cefcc706c37b543d777cca598457820113283261b44fb20eadff63abde096e544376c29 diff --git a/sci-chemistry/mdsctk/mdsctk-1.0.0.ebuild b/sci-chemistry/mdsctk/mdsctk-1.0.0.ebuild new file mode 100644 index 000000000..5601f7e5c --- /dev/null +++ b/sci-chemistry/mdsctk/mdsctk-1.0.0.ebuild @@ -0,0 +1,51 @@ +# Copyright 1999-2013 Gentoo Foundation +# Distributed under the terms of the GNU General Public License v2 +# $Header: $ + +EAPI=5 + +inherit db-use toolchain-funcs + +DESCRIPTION="Molecular Dynamics Spectral Clustering Toolkit" +HOMEPAGE="http://cnls.lanl.gov/~jphillips/?page_id=45" +SRC_URI="http://cnls.lanl.gov/~jphillips/wp-content/uploads/${P}.tar.gz" + +LICENSE="GPL-2" +SLOT="0" +KEYWORDS="~amd64" +IUSE="examples R" + +DEPEND=" + sci-chemistry/gromacs + sci-libs/gsl + sys-libs/db[cxx] + virtual/blas + virtual/lapack + R? ( dev-lang/R ) + " +RDEPEND="${DEPEND}" + +src_compile() { + local libdb=$(db_libname) + emake CPP=$(tc-getCXX) \ + CFLAGS="${CXXFLAGS} $($(tc-getPKG_CONFIG) --cflags libgmx) \ + $($(tc-getPKG_CONFIG) --cflags gsl) \ + $($(tc-getPKG_CONFIG) --cflags lapack) \ + $($(tc-getPKG_CONFIG) --cflags blas) \ + -I$(db_includedir)" \ + LIBS="$($(tc-getPKG_CONFIG) --libs libgmx) -lgmxana \ + $($(tc-getPKG_CONFIG) --libs gsl) \ + $($(tc-getPKG_CONFIG) --libs lapack) \ + $($(tc-getPKG_CONFIG) --libs blas) \ + -l${libdb/db/db_cxx} ${LDFLAGS}" \ + OPTIONS="" +} + +src_install() { + dodoc AUTHORS README + dobin auto_decomp_sparse bb_xtc_to_phipsi check_xtc decomp_sparse knn_data \ + knn_rms knn_rms_sparse make_sparse phipsi_to_sincos rms_test + use R && dobin clustering_histogram.r clustering_nmi.r kmeans.r plot_histogram.r + insinto /usr/share/"${PN}"/examples + use examples && doins -r examples +} diff --git a/sci-chemistry/mdsctk/metadata.xml b/sci-chemistry/mdsctk/metadata.xml new file mode 100644 index 000000000..d24286a75 --- /dev/null +++ b/sci-chemistry/mdsctk/metadata.xml @@ -0,0 +1,12 @@ +<?xml version="1.0" encoding="UTF-8"?> +<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd"> +<pkgmetadata> + <herd>sci-chemistry</herd> + <maintainer> + <email>ottxor@gentoo.org</email> + <name>Christoph Junghans</name> + </maintainer> + <use> + <flag name="R">Install <pkg>dev-lang/R</pkg> as well</flag> + </use> +</pkgmetadata> |