* [gentoo-commits] proj/sci:master commit in: sci-physics/atompaw/, sci-physics/atompaw/files/
@ 2017-01-11 15:45 Honza Macháček
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From: Honza Macháček @ 2017-01-11 15:45 UTC (permalink / raw
To: gentoo-commits
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>sci-physics@gentoo.org</email>
<name>Gentoo Physics Project</name>
</maintainer>
+ <maintainer type="person">
+ <email>Hloupy.Honza@centrum.cz</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">
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2017-01-11 15:45 [gentoo-commits] proj/sci:master commit in: sci-physics/atompaw/, sci-physics/atompaw/files/ Honza Macháček
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