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author | 2011-11-09 11:55:57 +0100 | |
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committer | 2011-11-09 11:55:57 +0100 | |
commit | 6944874e42492f433a5413c583dfe6e7abf618e1 (patch) | |
tree | 7d46e875127db77584d48dcab5697978afeff450 /sci-physics/atompaw | |
parent | lapack-docs: fix file clash with blas-docs (diff) | |
download | sci-6944874e42492f433a5413c583dfe6e7abf618e1.tar.gz sci-6944874e42492f433a5413c583dfe6e7abf618e1.tar.bz2 sci-6944874e42492f433a5413c583dfe6e7abf618e1.zip |
sci-physics/abinit bumped to 6.10.2, sci-physics/atompaw to 3.0.1.3
Diffstat (limited to 'sci-physics/atompaw')
-rw-r--r-- | sci-physics/atompaw/ChangeLog | 12 | ||||
-rw-r--r-- | sci-physics/atompaw/Manifest | 16 | ||||
-rw-r--r-- | sci-physics/atompaw/atompaw-3.0.1-r1.ebuild | 68 | ||||
-rw-r--r-- | sci-physics/atompaw/atompaw-3.0.1.3.ebuild | 68 | ||||
-rw-r--r-- | sci-physics/atompaw/files/3.0.1-longplot.patch | 12 |
5 files changed, 165 insertions, 11 deletions
diff --git a/sci-physics/atompaw/ChangeLog b/sci-physics/atompaw/ChangeLog index ebf5c9300..4687ce8d7 100644 --- a/sci-physics/atompaw/ChangeLog +++ b/sci-physics/atompaw/ChangeLog @@ -2,6 +2,18 @@ # Copyright 1999-2011 Gentoo Foundation; Distributed under the GPL v2 # $Header: $ +*atompaw-3.0.1.3 (09 Nov 2011) + + 09 Nov 2011; Honza Macháček <Hloupy.Honza@centrum.cz> + +atompaw-3.0.1.3.ebuild: + Version bump to 3.0.1.3 + +*atompaw-3.0.1-r1 (09 Nov 2011) + + 09 Nov 2011; Honza Macháček <Hloupy.Honza@centrum.cz> + +files/3.0.1-longplot.patch, +atompaw-3.0.1-r1.ebuild: + A small patch added to produce longer plots + 21 Jun 2011; Justin Lecher <jlec@gentoo.org> atompaw-3.0.1.ebuild, +metadata.xml: Added fortran-2.eclass support diff --git a/sci-physics/atompaw/Manifest b/sci-physics/atompaw/Manifest index fe68cc103..5ee666abe 100644 --- a/sci-physics/atompaw/Manifest +++ b/sci-physics/atompaw/Manifest @@ -1,17 +1,11 @@ ------BEGIN PGP SIGNED MESSAGE----- -Hash: SHA1 - +AUX 3.0.1-longplot.patch 556 RMD160 9f5b3585d6b5a91c986d7cd078f87f93757af64e SHA1 aeede992c662e71c1a0afdba865d3cf5a7f414c2 SHA256 cf79b2b08f1c44f84657a47d4e0f245386a7a1bb568cdd4202fdf2479b29c083 +DIST atompaw-3.0.1.3.tar.gz 3786758 RMD160 28fb2e2180060aea7250636ac4d144d5fd0de2b1 SHA1 8fa1978d7fb1a6dd7682053fe38852f154e1dacd SHA256 1b5bcdf2c3927c93f518ef23b448c04513c74a71f32454c3f381e0fc2b7163b8 DIST atompaw-3.0.1.tar.gz 3785332 RMD160 68c8f80be0f86fab7373f299fee54f0b5680ead3 SHA1 86d1259a516e7daa0902e259d07a4de93021de2a SHA256 ec1cf11d72227e16ada9b695c1cdd160fee8d58a10b10ba903029779bc5ea73f DIST atompaw-usersguide.pdf 164947 RMD160 41a3e4691a33820ce566cd99b9c0bc1f9a4a5f0f SHA1 304788ec317ecda0472a767fd001f885e677982c SHA256 cdd33185faa37bde41a875b02d62e05ac647ccec4bd800fc15848135b1c5a426 DIST atompaw.pdf 334715 RMD160 63ad12eecbfeca830eac57ea70d38e94ded3db6b SHA1 5d7d4a420dfb2f222cc3c441323a130f59e772f8 SHA256 10a70f0c31e4a0a06e31b2b922b938742daf8635c87b95f5a48609555d9397ed DIST atompawEqns.pdf 198480 RMD160 8f0c5a5f4b75f9527fbec368243d6059968c1188 SHA1 5bf54dd4a67a02cd7698bdd1d1c84202b5b0beba SHA256 181af33190b77b630c1fb94882d0cbc5f79281346f93c25ef4d645806f2c1dc6 +EBUILD atompaw-3.0.1-r1.ebuild 1680 RMD160 bc965ab050c6ac58a7d21381d68ac59b4ec511d4 SHA1 030819ac5d4773b3f71efc0801d4f4cd98431f97 SHA256 0e6151d305913e2dbddc330f4ce33fcd628fadae52253f970dc1a696f4162a4e +EBUILD atompaw-3.0.1.3.ebuild 1680 RMD160 bc965ab050c6ac58a7d21381d68ac59b4ec511d4 SHA1 030819ac5d4773b3f71efc0801d4f4cd98431f97 SHA256 0e6151d305913e2dbddc330f4ce33fcd628fadae52253f970dc1a696f4162a4e EBUILD atompaw-3.0.1.ebuild 1610 RMD160 1ab02dde5e4a031f08a677019caea5d0f5d145e8 SHA1 5c2f77116f4a2f81f6e8035babc218b29adb2fff SHA256 4979553af18fd06d7b24dc1f0bf11d0ab61e0e45374c562adc00995467400715 -MISC ChangeLog 489 RMD160 260fc389c038c2a74efa20f2ead2ed1873107e38 SHA1 1f75957c5e65f66b251ea71b40b1d2e618844b69 SHA256 b5284be3694ea98f241a1b5f3451c9577f0ab4b338ea4823ab8054bb31d266fe +MISC ChangeLog 828 RMD160 0098c0ab383a7b5b3a5ae36e6f113aa552bf35df SHA1 65c951b21100efa2287ac6be11d6bb92a8c77cc6 SHA256 c09a63c8dfa7c44c186af12b66d849e282be9d3b4bc0a3004f467d2deb94053c MISC metadata.xml 276 RMD160 a25096484f1bc1725d690365c1e34c9db122ba7a SHA1 c4f45385788f2c6564c74ffebb021c80b15d127d SHA256 4ef0c357c4c532c67c0f818a263e305493db24c8ce3abdd9f01ac39dcb5eb070 ------BEGIN PGP SIGNATURE----- -Version: GnuPG v2.0.17 (GNU/Linux) - -iEYEARECAAYFAk4Afc8ACgkQgAnW8HDreRaHcACdEY9+gg8AlXsX2FtTL1EqOi5G -TM8AniodLXjx55RK7VPTJGCSeFKcyLtt -=9FZJ ------END PGP SIGNATURE----- diff --git a/sci-physics/atompaw/atompaw-3.0.1-r1.ebuild b/sci-physics/atompaw/atompaw-3.0.1-r1.ebuild new file mode 100644 index 000000000..1b26df15b --- /dev/null +++ b/sci-physics/atompaw/atompaw-3.0.1-r1.ebuild @@ -0,0 +1,68 @@ +# Copyright 1999-2011 Gentoo Foundation +# Distributed under the terms of the GNU General Public License v2 +# $Header: $ + +EAPI=3 + +inherit 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/${P}.tar.gz + doc? ( http://www.wfu.edu/~natalie/papers/pwpaw/atompaw.pdf + http://www.wfu.edu/~natalie/papers/pwpaw/atompaw-usersguide.pdf + http://www.wfu.edu/~natalie/papers/pwpaw/notes/atompaw/atompawEqns.pdf )" + +LICENSE="GPL-2" +SLOT="0" +KEYWORDS="~amd64 ~x86" +IUSE="doc libxc" + +RDEPEND="virtual/lapack + virtual/blas + libxc? ( sci-libs/libxc[fortran] )" +DEPEND="${RDEPEND} + dev-util/pkgconfig" + +src_unpack() { + unpack ${P}.tar.gz + if use doc; then + cp "${DISTDIR}"/atompaw.pdf "${S}"/ + cp "${DISTDIR}"/atompaw-usersguide.pdf "${S}"/ + cp "${DISTDIR}"/atompawEqns.pdf "${S}"/ + fi +} + +src_prepare() { + cd ${S} + epatch ${FILESDIR}/3.0.1-longplot.patch +} + +src_configure() { + local modules="-I/usr/$(get_libdir)/finclude" + econf $(use_enable libxc) \ + --with-linalg-flavor=atlas \ + --with-linalg-libs="$(pkg-config --libs lapack)" \ + --with-libxc-incs="${modules}" \ + --with-libxc-libs="${libs} -lxc" \ + FC="$(tc-getFC)" FCFLAGS="${FCFLAGS:- ${FFLAGS:- -O2}}" \ + CC="$(tc-getCC)" LDFLAGS="${LDFLAGS:- ${CFLAGS:- -O2}}" +} + +src_compile() { + emake -j1 || die "Make failed" +} + +src_test() { + emake check || die "Test failed" +} + +src_install() { + emake DESTDIR="${D}" install || die "make install failed" + + dodoc README || die "dodoc failed" + + if use doc; then + dodoc atompaw.pdf atompaw-usersguide.pdf atompawEqns.pdf || die "PDF doc failed" + fi +} diff --git a/sci-physics/atompaw/atompaw-3.0.1.3.ebuild b/sci-physics/atompaw/atompaw-3.0.1.3.ebuild new file mode 100644 index 000000000..1b26df15b --- /dev/null +++ b/sci-physics/atompaw/atompaw-3.0.1.3.ebuild @@ -0,0 +1,68 @@ +# Copyright 1999-2011 Gentoo Foundation +# Distributed under the terms of the GNU General Public License v2 +# $Header: $ + +EAPI=3 + +inherit 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/${P}.tar.gz + doc? ( http://www.wfu.edu/~natalie/papers/pwpaw/atompaw.pdf + http://www.wfu.edu/~natalie/papers/pwpaw/atompaw-usersguide.pdf + http://www.wfu.edu/~natalie/papers/pwpaw/notes/atompaw/atompawEqns.pdf )" + +LICENSE="GPL-2" +SLOT="0" +KEYWORDS="~amd64 ~x86" +IUSE="doc libxc" + +RDEPEND="virtual/lapack + virtual/blas + libxc? ( sci-libs/libxc[fortran] )" +DEPEND="${RDEPEND} + dev-util/pkgconfig" + +src_unpack() { + unpack ${P}.tar.gz + if use doc; then + cp "${DISTDIR}"/atompaw.pdf "${S}"/ + cp "${DISTDIR}"/atompaw-usersguide.pdf "${S}"/ + cp "${DISTDIR}"/atompawEqns.pdf "${S}"/ + fi +} + +src_prepare() { + cd ${S} + epatch ${FILESDIR}/3.0.1-longplot.patch +} + +src_configure() { + local modules="-I/usr/$(get_libdir)/finclude" + econf $(use_enable libxc) \ + --with-linalg-flavor=atlas \ + --with-linalg-libs="$(pkg-config --libs lapack)" \ + --with-libxc-incs="${modules}" \ + --with-libxc-libs="${libs} -lxc" \ + FC="$(tc-getFC)" FCFLAGS="${FCFLAGS:- ${FFLAGS:- -O2}}" \ + CC="$(tc-getCC)" LDFLAGS="${LDFLAGS:- ${CFLAGS:- -O2}}" +} + +src_compile() { + emake -j1 || die "Make failed" +} + +src_test() { + emake check || die "Test failed" +} + +src_install() { + emake DESTDIR="${D}" install || die "make install failed" + + dodoc README || die "dodoc failed" + + if use doc; then + dodoc atompaw.pdf atompaw-usersguide.pdf atompawEqns.pdf || die "PDF doc failed" + fi +} diff --git a/sci-physics/atompaw/files/3.0.1-longplot.patch b/sci-physics/atompaw/files/3.0.1-longplot.patch new file mode 100644 index 000000000..7e316bc90 --- /dev/null +++ b/sci-physics/atompaw/files/3.0.1-longplot.patch @@ -0,0 +1,12 @@ +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) |