aboutsummaryrefslogtreecommitdiff
diff options
context:
space:
mode:
authorHonza Macháček <Hloupy.Honza@centrum.cz>2011-11-09 11:55:57 +0100
committerHonza Macháček <Hloupy.Honza@centrum.cz>2011-11-09 11:55:57 +0100
commit6944874e42492f433a5413c583dfe6e7abf618e1 (patch)
tree7d46e875127db77584d48dcab5697978afeff450 /sci-physics/atompaw
parentlapack-docs: fix file clash with blas-docs (diff)
downloadsci-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/ChangeLog12
-rw-r--r--sci-physics/atompaw/Manifest16
-rw-r--r--sci-physics/atompaw/atompaw-3.0.1-r1.ebuild68
-rw-r--r--sci-physics/atompaw/atompaw-3.0.1.3.ebuild68
-rw-r--r--sci-physics/atompaw/files/3.0.1-longplot.patch12
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)