commit: 570ae13afb046b744d6e1d4055a30422c319de8b Author: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz> AuthorDate: Fri Dec 12 17:26:24 2014 +0000 Commit: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz> CommitDate: Fri Dec 12 17:26:24 2014 +0000 URL: http://sources.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=570ae13a
Version bump of sci-physics/atompaw to 4.0.0.10 Package-Manager: portage-2.2.14 --- sci-physics/atompaw/ChangeLog | 8 +++- sci-physics/atompaw/atompaw-4.0.0.10.ebuild | 69 ++++++++++++++++++++++++++++ sci-physics/atompaw/files/4.0-longplot.patch | 42 +++++++++++++++++ sci-physics/atompaw/metadata.xml | 18 ++++++-- 4 files changed, 132 insertions(+), 5 deletions(-) diff --git a/sci-physics/atompaw/ChangeLog b/sci-physics/atompaw/ChangeLog index 54678f4..065f53d 100644 --- a/sci-physics/atompaw/ChangeLog +++ b/sci-physics/atompaw/ChangeLog @@ -1,7 +1,13 @@ # ChangeLog for sci-physics/atompaw -# Copyright 1999-2013 Gentoo Foundation; Distributed under the GPL v2 +# Copyright 1999-2014 Gentoo Foundation; Distributed under the GPL v2 # $Header: $ +*atompaw-4.0.0.10 (12 Dec 2014) + + 12 Dec 2014; Honza Macháček <[email protected]> + +atompaw-4.0.0.10.ebuild, +files/4.0-longplot.patch, metadata.xml: + Version bump to sci-physics/atompaw-4.0.0.10 + *atompaw-3.0.1.9-r1 (17 Jun 2013) 17 Jun 2013; Honza Macháček <[email protected]> diff --git a/sci-physics/atompaw/atompaw-4.0.0.10.ebuild b/sci-physics/atompaw/atompaw-4.0.0.10.ebuild new file mode 100644 index 0000000..216ef3a --- /dev/null +++ b/sci-physics/atompaw/atompaw-4.0.0.10.ebuild @@ -0,0 +1,69 @@ +# Copyright 1999-2014 Gentoo Foundation +# Distributed under the terms of the GNU General Public License v2 +# $Header: $ + +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/files/4.0-longplot.patch b/sci-physics/atompaw/files/4.0-longplot.patch new file mode 100644 index 0000000..7ae14d1 --- /dev/null +++ b/sci-physics/atompaw/files/4.0-longplot.patch @@ -0,0 +1,42 @@ +diff -Naurp atompaw-4.0.0.10.orig/src/atompaw_report.F90 atompaw-4.0.0.10/src/atompaw_report.F90 +--- atompaw-4.0.0.10.orig/src/atompaw_report.F90 2014-08-21 19:55:18.000000000 +0000 ++++ atompaw-4.0.0.10/src/atompaw_report.F90 2014-10-08 14:45:17.320341463 +0000 +@@ -142,7 +142,7 @@ CONTAINS + 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)') Grid%r(i),PAW%ophi(i,io),& + PAW%otphi(i,io),PAW%otp(i,io) + ENDDO +@@ -155,7 +155,7 @@ CONTAINS + OPEN(ifout,file='wfn00'//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)') Grid%r(i),PAW%phi(i,io),& + PAW%tphi(i,io),PAW%tp(i,io) + ENDDO +diff -Naurp atompaw-4.0.0.10.orig/src/pseudo.F90 atompaw-4.0.0.10/src/pseudo.F90 +--- atompaw-4.0.0.10.orig/src/pseudo.F90 2014-08-22 12:22:34.000000000 +0000 ++++ atompaw-4.0.0.10/src/pseudo.F90 2014-10-08 14:45:47.528573288 +0000 +@@ -3808,7 +3808,7 @@ CONTAINS + OPEN(ifout,file=TRIM(fdata)//'.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)') Grid%r(i),PAW%ophi(i,io),& + & PAW%otphi(i,io),PAW%otp(i,io) + ENDDO +@@ -3821,7 +3821,7 @@ CONTAINS + OPEN(ifout,file=TRIM(fdata)//'.wfn00'//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)') Grid%r(i),PAW%phi(i,io),& + & PAW%tphi(i,io),PAW%tp(i,io) + ENDDO diff --git a/sci-physics/atompaw/metadata.xml b/sci-physics/atompaw/metadata.xml index fb49e3d..f5a5458 100644 --- a/sci-physics/atompaw/metadata.xml +++ b/sci-physics/atompaw/metadata.xml @@ -1,8 +1,18 @@ <?xml version="1.0" encoding="UTF-8"?> <!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd";> <pkgmetadata> -<herd>sci-physics</herd> -<use> - <flag name="libxc">Use libxc for something</flag> -</use> + <herd>sci-physics</herd> + <maintainer> + <email>[email protected]</email> + </maintainer> + <use> + <flag name="libxc">Enable support for libxc, an exchange-correlation potentials library</flag> + </use> + <use> + <flag name="longplot"> + Patch the sources to plot functions all over the space considered, + not just up to the matching radius plus 50 grid points. May be useless + or even harmful. + </flag> + </use> </pkgmetadata>
