commit: b94814fb41f7cfefc7dcffc604e8952e09dd70d6 Author: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz> AuthorDate: Wed Jan 11 15:44:50 2017 +0000 Commit: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz> CommitDate: Wed Jan 11 15:44:50 2017 +0000 URL: https://gitweb.gentoo.org/proj/sci.git/commit/?id=b94814fb
Version bumped to sci-physics/atompaw-4.0.0.14, old versions cleaned up. Package-Manager: Portage-2.3.2, Repoman-2.3.1 sci-physics/atompaw/atompaw-3.0.1.9-r1.ebuild | 67 --------------------- sci-physics/atompaw/atompaw-4.0.0.13.ebuild | 69 ---------------------- ...paw-4.0.0.10.ebuild => atompaw-4.0.0.14.ebuild} | 2 +- sci-physics/atompaw/files/3.0.1-longplot.patch | 12 ---- sci-physics/atompaw/metadata.xml | 24 ++++++++ 5 files changed, 25 insertions(+), 149 deletions(-) diff --git a/sci-physics/atompaw/atompaw-3.0.1.9-r1.ebuild b/sci-physics/atompaw/atompaw-3.0.1.9-r1.ebuild deleted file mode 100644 index bbe3c2e..0000000 --- a/sci-physics/atompaw/atompaw-3.0.1.9-r1.ebuild +++ /dev/null @@ -1,67 +0,0 @@ -# Copyright 1999-2014 Gentoo Foundation -# Distributed under the terms of the GNU General Public License v2 -# $Id$ - -EAPI=5 - -inherit autotools-utils eutils fortran-2 multilib toolchain-funcs - -DESCRIPTION="PAW atomic data generator" -HOMEPAGE="http://www.wfu.edu/~natalie/papers/pwpaw/man.html"; -SRC_URI=" - http://www.wfu.edu/~natalie/papers/pwpaw/${P}.tar.gz - doc? ( - http://www.wfu.edu/~natalie/papers/pwpaw/atompaw.pdf - http://www.wfu.edu/~natalie/papers/pwpaw/notes/atompaw/atompawEqns.pdf )" - -LICENSE="GPL-2" -SLOT="0" -KEYWORDS="~amd64 ~x86" -IUSE="doc libxc test" - -RDEPEND=" - virtual/blas - virtual/lapack - libxc? ( >=sci-libs/libxc-1.2.0-r1[fortran] )" -DEPEND="${RDEPEND} - virtual/pkgconfig" - -DOCS=( README ) - -FORTRAN_STANDARD=90 - -MAKEOPTS+=" -j1" - -src_unpack() { - unpack ${P}.tar.gz - if use doc; then - cp "${DISTDIR}"/atompaw.pdf "${DISTDIR}"/atompawEqns.pdf "${S}"/doc/ || die - fi -} - -src_prepare() { - epatch "${FILESDIR}"/3.0.1-longplot.patch -} - -src_configure() { - local myeconfargs=( - $(use_enable libxc) - --with-linalg-flavor=atlas - --with-linalg-libs="$($(tc-getPKG_CONFIG) --libs lapack)" - --with-libxc-incs="-I/usr/include $($(tc-getPKG_CONFIG) --cflags libxc)" - --with-libxc-libs="$($(tc-getPKG_CONFIG) --libs libxc)" - FC="$(tc-getFC)" FCFLAGS="${FCFLAGS}" - CC="$(tc-getCC)" LDFLAGS="${LDFLAGS}" - ) - autotools-utils_src_configure -} - -src_test() { - use test && autotools-utils_src_test -} - -src_install() { - autotools-utils_src_install - - use doc && dodoc doc/atompaw.pdf doc/atompawEqns.pdf -} diff --git a/sci-physics/atompaw/atompaw-4.0.0.13.ebuild b/sci-physics/atompaw/atompaw-4.0.0.13.ebuild deleted file mode 100644 index 1251b17..0000000 --- a/sci-physics/atompaw/atompaw-4.0.0.13.ebuild +++ /dev/null @@ -1,69 +0,0 @@ -# Copyright 1999-2014 Gentoo Foundation -# Distributed under the terms of the GNU General Public License v2 -# $Id$ - -EAPI=5 - -inherit autotools-utils eutils fortran-2 multilib toolchain-funcs - -DESCRIPTION="PAW atomic data generator" -HOMEPAGE="http://www.wfu.edu/~natalie/papers/pwpaw/man.html"; -SRC_URI=" - http://www.wfu.edu/~natalie/papers/pwpaw/${P}.tar.gz - doc? ( - http://www.wfu.edu/~natalie/papers/pwpaw/atompaw.pdf - http://www.wfu.edu/~natalie/papers/pwpaw/notes/atompaw/atompawEqns.pdf )" - -LICENSE="GPL-2" -SLOT="0" -KEYWORDS="~amd64 ~x86" -IUSE="doc libxc longplot test" - -RDEPEND=" - virtual/blas - virtual/lapack - libxc? ( >=sci-libs/libxc-2.0.1[fortran] )" -DEPEND="${RDEPEND} - virtual/pkgconfig" - -DOCS=( README ) - -FORTRAN_STANDARD=90 - -src_unpack() { - unpack ${P}.tar.gz - if use doc; then - cp "${DISTDIR}"/atompaw.pdf "${DISTDIR}"/atompawEqns.pdf "${S}"/doc/ || die - fi -} - -src_prepare() { - use longplot && epatch "${FILESDIR}"/4.0-longplot.patch -} - -src_configure() { - local myeconfargs=( - $(use_enable libxc) - --with-linalg-flavor=atlas - --with-linalg-libs="$($(tc-getPKG_CONFIG) --libs lapack)" - --with-libxc-incs="-I/usr/include $($(tc-getPKG_CONFIG) --cflags libxc)" - --with-libxc-libs="$($(tc-getPKG_CONFIG) --libs libxc)" - FC="$(tc-getFC)" FCFLAGS="${FCFLAGS:- ${FFLAGS:- -O2}}" - CC="$(tc-getCC)" LDFLAGS="${LDFLAGS:- ${CFLAGS:- -O2}}" - ) - autotools-utils_src_configure -} - -src_compile() { - autotools-utils_src_compile -j1 -} - -src_test() { - use test && autotools-utils_src_test -} - -src_install() { - autotools-utils_src_install - - use doc && dodoc doc/atompaw.pdf doc/atompawEqns.pdf -} diff --git a/sci-physics/atompaw/atompaw-4.0.0.10.ebuild b/sci-physics/atompaw/atompaw-4.0.0.14.ebuild similarity index 97% rename from sci-physics/atompaw/atompaw-4.0.0.10.ebuild rename to sci-physics/atompaw/atompaw-4.0.0.14.ebuild index 1251b17..b206a0c 100644 --- a/sci-physics/atompaw/atompaw-4.0.0.10.ebuild +++ b/sci-physics/atompaw/atompaw-4.0.0.14.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2014 Gentoo Foundation +# Copyright 1999-2017 Gentoo Foundation # Distributed under the terms of the GNU General Public License v2 # $Id$ diff --git a/sci-physics/atompaw/files/3.0.1-longplot.patch b/sci-physics/atompaw/files/3.0.1-longplot.patch deleted file mode 100644 index 7e316bc..0000000 --- a/sci-physics/atompaw/files/3.0.1-longplot.patch +++ /dev/null @@ -1,12 +0,0 @@ -diff -Naur atompaw-3.0.1-orig/src/atompaw_prog.f90 atompaw-3.0.1/src/atompaw_prog.f90 ---- src/atompaw_prog.f90 2011-01-29 22:53:52.000000000 +0000 -+++ src/atompaw_prog.f90 2011-06-03 12:12:36.000000000 +0000 -@@ -485,7 +485,7 @@ - CALL mkname(io,flnm) - OPEN(ifout,file='wfn'//TRIM(flnm),form='formatted') - WRITE(ifout,*) '# l=',PAW%l(io),'basis function with energy ',PAW%eig(io) -- DO i=1,irc+50 -+ DO i=1,n - WRITE(ifout,'(1p,5e12.4)') r(i),PAW%ophi(i,io),PAW%otphi(i,io),PAW%otp(i,io) - ENDDO - CLOSE(ifout) diff --git a/sci-physics/atompaw/metadata.xml b/sci-physics/atompaw/metadata.xml index 897bf52..e54afd0 100644 --- a/sci-physics/atompaw/metadata.xml +++ b/sci-physics/atompaw/metadata.xml @@ -8,6 +8,30 @@ <email>[email protected]</email> <name>Gentoo Physics Project</name> </maintainer> + <maintainer type="person"> + <email>[email protected]</email> + <name>Honza Macháček</name> + </maintainer> + <longdescription lang="en"> + An utility for Projectors Augmented Waves dataset generation. + + PAW calculations require, for each atomic species, a set of basis (partial-waves) and + projectors functions plus some additional atomic data stored in a PAW dataset. A PAW + dataset has to be generated in order to reproduce atomic behavior as accurately as possible + while requiring minimal CPU and memory resources in executing the DFT code for the + crystal simulations. These two constraints are conflicting. + + The code, originally written by N. A. W. Holzwarth, A. R. Tackett, and G. E. Matthews, + is described in the publication A Projector Augmented Wave (PAW) code for electronic + structure calculations, Part I: atompaw for generating atom-centered functions, Computer + Physics Communications 135 329-347 (2001). With the help of several collaborators + at Wake Forest University as well as several international collaborators, the code + has been continually updated and adapted for use with various electronic structure codes + including abinit, quantum-espresso, socorro, and pwpaw. + </longdescription> + <upstream> + <doc>http://users.wfu.edu/natalie/papers/pwpaw/man.html</doc> + </upstream> <use> <flag name="libxc">Enable support for libxc, an exchange-correlation potentials library</flag> <flag name="longplot">
