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arcan1s 2014-09-30 23:30:47 +04:00
parent c80b55af44
commit 54b63ce287
40 changed files with 48 additions and 435 deletions
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2
appset-qt/PKGBUILD
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@ -1,5 +1,5 @@
# Maintainer: Evgeniy Alekseev <arcanis at archlinux dot org>
# Author: Simone Tobia <simone.tobia at gmail dot com>
# Maintainer: Evgeniy "arcanis" Alekseev <esalexeev@gmail.com>
pkgname=appset-qt
pkgver='0.7.2'

2
discover/PKGBUILD
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@ -1,4 +1,4 @@
# Maintainer: Evgeniy "arcanis" Alekseev <esalexeev@gmail.com>
# Maintainer: Evgeniy Alekseev <arcanis at archlinux dot org>
pkgname=discover
pkgver=2.1.2

3
food_gui/PKGBUILD
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@ -1,5 +1,4 @@
# Author: Evgeniy "arcanis" Alexeev <esalexeev@gmail.com>
# Maintainer: Evgeniy "arcanis" Alexeev <esalexeev@gmail.com>
# Maintainer: Evgeniy Alekseev <arcanis at archlinux dot org>
pkgname=food_gui
pkgver=1.2.1

2
ghemical-mpqc/PKGBUILD
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@ -1,4 +1,4 @@
# Maintainer Evgeniy Alexeev <esalexeev@gmail.com>
# Maintainer Evgeniy Alekseev <arcanis at archlinux odt org>
# Contributor: Xyne <ac xunilhcra enyx, backwards>
# Contributor: Abhishek Dasgupta <abhidg@gmail.com>

3
git-etc/PKGBUILD
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@ -1,5 +1,4 @@
# Author: Evgeniy "arcanis" Alexeev <esalexeev@gmail.com>
# Maintainer: Evgeniy "arcanis" Alexeev <esalexeev@gmail.com>
# Maintainer: Evgeniy Alekseev <arcanis at archlinux dot org>
pkgname=git-etc
pkgver=2.3.1

2
gromacs_mtdec/PKGBUILD
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@ -1,4 +1,4 @@
# Maintainer: Evgeniy "arcanis" Alexeev <esalexeev@gmail.com>
# Maintainer: Evgeniy Alekseev <arcanis at archlinux dot org>
pkgname=gromacs_mtdec
pkgver=3.3.2

2
istodo/PKGBUILD
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@ -1,4 +1,4 @@
# Maintainer: Evgeniy Alekseev <arcanis at archlinux dot com>
# Maintainer: Evgeniy Alekseev <arcanis at archlinux dot org>
pkgname=istodo
pkgver=1.3.0

2
kate-latex-plugin/PKGBUILD
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@ -1,5 +1,5 @@
# Maintainer: Evgeniy Alekseev <arcanis at archlinux dot org>
# Contributor: Bernardo Barros <bernardobarros@gmail.com>
# Maintainer: Evgeniy "arcanis" Alexeev <esalexeev@gmail.com>
pkgname=kate-latex-plugin
_pkgname=katelatexplugin

2
katecpp-helper-plugin/PKGBUILD
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@ -1,4 +1,4 @@
# Maintainer: Evgeniy Alekseev <arcanis.arch at gmail dot com>
# Maintainer: Evgeniy Alekseev <arcanis at archlinux dot org>
# Contributor: <giacomogiorgianni at gmail dot com>
pkgname=katecpp-helper-plugin

2
kdeicons-nouvekdegray/PKGBUILD
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@ -1,4 +1,4 @@
# Maintainer: Evgeniy Alekseev <arcanis.arch at gmail dot com>
# Maintainer: Evgeniy Alekseev <arcanis at archlinux dot org>
# Contributor: Artem A. Klevtsov <unikum.pm at gmail dot com>
pkgname=kdeicons-nouvekdegray

2
kdeplasma-applets-awesome-widgets/PKGBUILD
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@ -1,4 +1,4 @@
# Maintainer: Evgeniy "arcanis" Alexeev <arcanis.arch at gmail dot com>
# Maintainer: Evgeniy Alekseev <arcanis at archlinux dot org>
pkgname=kdeplasma-applets-awesome-widgets
_pkgname=awesome-widgets

3
kdeplasma-applets-oblikuestrategies/PKGBUILD
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@ -1,5 +1,4 @@
# Author: Evgeniy "arcanis" Alexeev <esalexeev@gmail.com>
# Maintainer: Evgeniy "arcanis" Alexeev <esalexeev@gmail.com>
# Maintainer: Evgeniy Alekseev <arcanis at archlinux dot org>
pkgname=kdeplasma-applets-oblikuestrategies
_pkgname=oblikue-strategies

2
kdeplasma-applets-plasmacon/PKGBUILD
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@ -1,4 +1,4 @@
# Maintainer: Evgeniy "arcanis" Alexeev <arcanis.arch at gmail dot com>
# Maintainer: Evgeniy Alekseev <arcanis at archlinux dot org>
pkgname=kdeplasma-applets-plasmacon
_pkgname=Plasmacon

2
kdeplasma-applets-stdin-svn/PKGBUILD
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@ -1,5 +1,5 @@
# Maintainer: Evgeniy Alekseev <arcanis at archlinux dot org>
# Contributor: weirdfox <weirdfox@gmail.com>
# Maintainer: Evgeniy "arcanis" Alekseev <esalexeev@gmail.com>
pkgname=kdeplasma-applets-stdin-svn
pkgver=57

2
kdeplasma-applets-usu-notifications/PKGBUILD
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@ -1,4 +1,4 @@
# Maintainer: Evgeniy "arcanis" Alexeev <arcanis.arch at gmail dot com>
# Maintainer: Evgeniy Alekseev <arcanis at archlinux dot org>
pkgname=kdeplasma-applets-usu-notifications
_pkgname=usu-notifications

2
kdeplasma-wallpapers-dayandnight/PKGBUILD
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@ -1,4 +1,4 @@
# Maintainer: Evgeniy "arcanis" Alexeev <esalexeev@gmail.com>
# Maintainer: Evgeniy Alekseev <arcanis at archlinux dot org>
pkgname=kdeplasma-wallpapers-dayandnight
_pkgname=day-and-night

2
kdm-theme-modernarchlinux/PKGBUILD
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@ -1,4 +1,4 @@
# Maintainer: Evgeniy "arcanis" Alexeev <arcanis.arch at gmail dot com>
# Maintainer: Evgeniy Alekseev <arcanis at archlinux dot org>
pkgname=kdm-theme-modernarchlinux
pkgver=1.0.3

2
krayscale-tray-icon-theme/PKGBUILD
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@ -1,4 +1,4 @@
# Maintainer: Evgeniy Alekseev <arcanis.arch at gmail dot com>
# Maintainer: Evgeniy Alekseev <arcanis at archlinux dot org>
# use --force to override default theme system tray icons
# do not forget replace theme name

2
kwin-scripts-tiling/PKGBUILD
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@ -1,4 +1,4 @@
# Maintainer: Evgeniy "arcanis" Alexeev <arcanis.arch at gmail dot com>
# Maintainer: Evgeniy Alekseev <arcanis at archlinux dot org>
# Contributor: urbanslug
pkgname=kwin-scripts-tiling

2
lib32-libarchive/PKGBUILD
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@ -1,4 +1,4 @@
# Maintainer: Evgeniy Alekseev <arcanis.arch at gmail dot com>
# Maintainer: Evgeniy Alekseev <arcanis at archlinux dot org>
# Contributor: josephgbr <rafael.f.f1 at gmail dot com>
_pkgname=libarchive

2
libghemical-mpqc/PKGBUILD
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@ -1,6 +1,6 @@
# Maintainer: Evgeniy Alekseev <arcanis at archlinux dot org>
# Contributor: Xyne <ac xunilhcra enyx, backwards>
# Contributor: Abhishek Dasgupta <abhidg@gmail.com>
# Maintainer Evgeniy Alexeev <esalexeev@gmail.com>
pkgname=libghemical-mpqc
_pkgname=libghemical

3
mathmech/PKGBUILD
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@ -1,5 +1,4 @@
# Author: Evgeniy "arcanis" Alexeev <arcanis.arch at gmail dot com>
# Maintainer: Evgeniy "arcanis" Alexeev <arcanis.arch at gmail dot com>
# Maintainer: Evgeniy Alekseev <arcanis at archlinux dot org>
pkgname=mathmech
pkgver=1.2.0

2
mercury-ccdc/PKGBUILD
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@ -1,4 +1,4 @@
# Maintainer: Evgeniy "arcanis" Alekseev <esalexeev@gmail.com>
# Maintainer: Evgeniy Alekseev <arcanis at archlinux dot org>
pkgname=mercury-ccdc
_pkgname=mercury

2
mpqc-shared/PKGBUILD
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@ -1,4 +1,4 @@
# Maintainer: Evgeniy "arcanis" Alexeev <esalexeev@gmail.com>
# Maintainer: Evgeniy Alekseev <arcanis at archlinux dot org>
pkgname=mpqc-shared
_pkgname=mpqc

2
netctl-gui/PKGBUILD
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@ -1,4 +1,4 @@
# Maintainer: Evgeniy "arcanis" Alexeev <arcanis.arch at gmail dot com>
# Maintainer: Evgeniy Alekseev <arcanis at archlinux dot org>
pkgbase=netctl-gui
pkgname=('libnetctlgui' 'netctlgui-helper' 'netctl-gui'

2
nitrux-icon-theme-kde/PKGBUILD
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@ -5,7 +5,7 @@ pkgname=nitrux-icon-theme-kde
pkgver=3.3.0
pkgrel=1
pkgdesc="The KDE version of the Nitrux OS Icons"
url="http://deviantn7k1.deviantart.com/art/Nitrux-OS-Icons-for-KDE-346895844"
url="http://nitrux.in/store/nitrux-for-kde/"
arch=('any')
license=('Creative Commons')
source=("http://nitrux.in/downloads/files/free/${pkgname}-${pkgver}.tar.gz")

2
nitrux-icon-theme/PKGBUILD
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@ -5,7 +5,7 @@ pkgname=nitrux-icon-theme
pkgver=3.3.0
pkgrel=1
pkgdesc="New squared icon set for Linux that sports clean lines, smooth gradients, and simple icon logos"
url="http://deviantn7k1.deviantart.com/art/Nitrux-OS-Icons-293634207"
url="http://nitrux.in/store/nitrux-icon-theme/"
arch=('any')
license=('custom:Creative Commons')
source=("http://nitrux.in/downloads/files/free/${pkgname}-${pkgver}.tar.gz")

27
nwchem/PKGBUILD
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@ -1,27 +0,0 @@
# Maintainer: Evgeniy "arcanis" Alexeev <esalexeev@gmail.com>
pkgname=nwchem
pkgver=6.3.r2
_longver=6.3.revision2
_date=2013-10-17
pkgrel=1
pkgdesc="Delivering high-performance computational chemistry"
arch=('i686' 'x86_64')
url="http://www.nwchem-sw.org/"
license=('GPL')
depends=()
makedepends=()
source=(http://www.nwchem-sw.org/images/Nwchem-${_longver}-src.${_date}.tar.gz)
md5sums=('f961c1e5ee46fbc8718cf7b1b59bafa9')
build ()
{
cd nwchem-${_longver}-src.${_date}
}
package()
{
msg "done"
}

2
oxygen-transparent-macos/PKGBUILD
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@ -1,4 +1,4 @@
# Maintainer: Alessio Sergi <asergi at archlinux dot us>
# Maintainer: Evgeniy Alekseev <arcanis at archlinux dot org>
pkgname=oxygen-transparent-macos
_pkgname=oxygen-transparent

2
plasma-theme-diamond/PKGBUILD
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@ -1,4 +1,4 @@
# Maintainer: Evgeniy Alekseev <arcanis.arch at gmail dot com>
# Maintainer: Evgeniy Alekseev <arcanis at archlinux dot org>
# Contirbutor: Christian Galander <galander.c at gmail dot com>
pkgname=plasma-theme-diamond

2
python2-cyrano/PKGBUILD
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@ -1,4 +1,4 @@
# Maintainer: Evgeniy Alekseev <arcanis.arch at gmail dot com>
# Maintainer: Evgeniy Alekseev <arcanis at archlinux dot org>
# Contributor: Sebastien Binet <binet at cern dot ch>
pkgname=python2-cyrano

2
qmmp-qsmmp-git/PKGBUILD
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@ -1,5 +1,5 @@
# Maintainer: Evgeniy Alekseev <arcanis at archlinux dot org>
# Contributor: core <angrycore@gmail.com>
# Maintainer Evgeniy "arcanis" Alekseev <esalexeev@gmail.com>
pkgname=qmmp-qsmmp-git
_gitname=qsmmp

2
qscite/PKGBUILD
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@ -1,4 +1,4 @@
# Maintainer: Evgeniy Alekseev <esalexeev@gmail.com>
# Maintainer: Evgeniy Alekseev <arcanis at archlinux dot org>
pkgname=qscite
pkgver=0.5_svn211

49
quantum-espresso-gpu/PKGBUILD
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@ -1,49 +0,0 @@
# Maintainer: Evgeniy "arcanis" Alekseev <esalexeev@gmail.com>
pkgname=quantum-espresso-gpu-svn
pkgver=216
_qever=5.0.2
pkgrel=1
pkgdesc="Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. Version with GPU acceleration"
arch=('i686' 'x86_64')
url="http://qe-forge.org/gf/project/q-e-gpu/"
license=('GPLv2')
makedepends=('gcc-fortran' 'blas' 'lapack' 'fftw' 'cuda')
depends=('quantum-espresso')
# because needed authorization
svn import --username=anonymous --password=""
source=(http://qe-forge.org/gf/download/frsrelease/116/403/espresso-${_qever}.tar.gz
http://qe-forge.org/gf/download/frsrelease/135/453/QE-GPU-r${pkgver}.tar.gz
http://qe-forge.org/gf/download/frsrelease/142/452/QE-${_qever}_GPU-r${pkgver}.patch)
md5sums=('d8b0d7ac3ddbfe0a656ec1501a2a4688'
'8fdff7841ed54c6ff1a5f501d2b0ca8f'
'fc74bc210db6c2d88fd8a5f444aab447')
prepare()
{
cp -rf "GPU" "espresso-${_qever}/GPU"
}
build()
{
# build qe
cd "espresso-${_qever}"
./configure
make all
patch -p1 -i "${srcdir}/QE-${_qever}_GPU-r${pkgver}.patch"
# build qe-gpu
cd "GPU"
./configure --enable-parallel --enable-openmp --enable-cuda --with-gpu-arch=35 \
--with-cuda-dir=/opt/cuda --with-phigemm --with-magma
cd ..
sed -i "s/python/python2/g" Makefile.gpu
make -f Makefile.gpu all-gpu
}
package()
{
msg "done"
}

42
quantum-espresso-gpu/PKGBUILD--
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@ -1,42 +0,0 @@
# Maintainer: Evgeniy "arcanis" Alekseev <esalexeev@gmail.com>
pkgname=quantum-espresso-gpu
pkgver=216
_qever=5.0.2
pkgrel=1
pkgdesc="Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. Version with GPU acceleration"
arch=('any')
url="http://qe-forge.org/gf/project/q-e-gpu/"
license=('GPLv2')
makedepends=('gcc-fortran' 'blas' 'lapack' 'fftw' 'cuda')
depends=('quantum-espresso')
source=(http://qe-forge.org/gf/download/frsrelease/135/453/QE-GPU-r${pkgver}.tar.gz
http://qe-forge.org/gf/download/frsrelease/116/403/espresso-${_qever}.tar.gz
http://qe-forge.org/gf/download/frsrelease/142/452/QE-5.0.2_GPU-r${pkgver}.patch)
md5sums=('8fdff7841ed54c6ff1a5f501d2b0ca8f'
'd8b0d7ac3ddbfe0a656ec1501a2a4688'
'fc74bc210db6c2d88fd8a5f444aab447')
build()
{
cd ${srcdir}/espresso-${_qever}
./configure
make all
if [ -d ${srcdir}/espresso-${_qever}/GPU ]; then
rm -rf ${srcdir}/espresso-${_qever}/GPU
fi
mv ${srcdir}/GPU ${srcdir}/espresso-${_qever}/GPU
cd ${srcdir}/espresso-${_qever}/GPU
./configure --enable-cuda --with-gpu-arch=35 --with-cuda-dir=/opt/cuda \
--enable-magma --enable-parallel
cd ${srcdir}/espresso-${_qever}/
sed -i "s/python/python2/g" Makefile.gpu
make -f Makefile.gpu all-gpu
}
package()
{
msg "done"
}

265
quantum-espresso-gpu/QE-5.0.2_GPU-r216.patch
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@ -1,265 +0,0 @@
diff -uNr espresso-5.0.2/Modules/mp.f90 espresso-5.0.2-GPU/Modules/mp.f90
--- espresso-5.0.2/Modules/mp.f90 2013-05-31 14:19:32.000000000 +0100
+++ espresso-5.0.2-GPU/Modules/mp.f90 2013-05-31 14:24:52.054367809 +0100
@@ -159,6 +159,10 @@
IF (ierr/=0) CALL mp_stop( 8006 )
# endif
+#if defined(__CUDA) || defined(__PHIGEMM )
+ CALL InitCudaEnv()
+#endif
+
RETURN
END SUBROUTINE mp_start
!
@@ -172,6 +176,10 @@
ierr = 0
taskid = 0
+#if defined(__CUDA) || defined(__PHIGEMM )
+ CALL CloseCudaEnv()
+#endif
+
#if defined __HPM
! terminate the IBM Harware performance monitor
diff -uNr espresso-5.0.2/PW/src/addusdens.f90 espresso-5.0.2-GPU/PW/src/addusdens.f90
--- espresso-5.0.2/PW/src/addusdens.f90 2013-05-31 14:19:32.000000000 +0100
+++ espresso-5.0.2-GPU/PW/src/addusdens.f90 2013-05-31 14:30:03.720305082 +0100
@@ -1,5 +1,5 @@
!
-! Copyright (C) 2001-2006 Quantum ESPRESSO group
+! Copyright (C) 2001-2013 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
@@ -24,7 +24,11 @@
IF ( tqr ) THEN
CALL addusdens_r(rho,.true.)
ELSE
+#if defined(__CUDA) && !defined(__DISABLE_CUDA_ADDUSDENS)
+ CALL addusdens_g_gpu(rho)
+#else
CALL addusdens_g(rho)
+#endif
END IF
!
RETURN
diff -uNr espresso-5.0.2/PW/src/cdiaghg.f90 espresso-5.0.2-GPU/PW/src/cdiaghg.f90
--- espresso-5.0.2/PW/src/cdiaghg.f90 2013-05-31 14:19:32.000000000 +0100
+++ espresso-5.0.2-GPU/PW/src/cdiaghg.f90 2013-05-31 14:29:38.584367860 +0100
@@ -1,5 +1,5 @@
!
-! Copyright (C) 2001-2006 Quantum ESPRESSO group
+! Copyright (C) 2001-2013 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
@@ -17,6 +17,33 @@
! ... Hv=eSv, with H hermitean matrix, S overlap matrix.
! ... On output both matrix are unchanged
!
+ USE kinds, ONLY : DP
+ !
+ IMPLICIT NONE
+ !
+ INTEGER, INTENT(IN) :: n, m, ldh
+ COMPLEX(DP), INTENT(INOUT) :: h(ldh,n), s(ldh,n)
+ REAL(DP), INTENT(OUT) :: e(n)
+ COMPLEX(DP), INTENT(OUT) :: v(ldh,m)
+ !
+#if defined(__CUDA) && defined(__MAGMA)
+ CALL cdiaghg_gpu( n, m, h, s, ldh, e, v )
+#else
+ CALL cdiaghg_compute( n, m, h, s, ldh, e, v )
+#endif
+ !
+ RETURN
+ !
+END SUBROUTINE cdiaghg
+
+!----------------------------------------------------------------------------
+SUBROUTINE cdiaghg_compute( n, m, h, s, ldh, e, v )
+ !----------------------------------------------------------------------------
+ !
+ ! ... calculates eigenvalues and eigenvectors of the generalized problem
+ ! ... Hv=eSv, with H hermitean matrix, S overlap matrix.
+ ! ... On output both matrix are unchanged
+ !
! ... LAPACK version - uses both ZHEGV and ZHEGVX
!
USE kinds, ONLY : DP
@@ -187,7 +214,7 @@
!
RETURN
!
-END SUBROUTINE cdiaghg
+END SUBROUTINE cdiaghg_compute
!
!----------------------------------------------------------------------------
SUBROUTINE pcdiaghg( n, h, s, ldh, e, v, desc )
diff -uNr espresso-5.0.2/PW/src/newd.f90 espresso-5.0.2-GPU/PW/src/newd.f90
--- espresso-5.0.2/PW/src/newd.f90 2013-05-31 14:19:32.000000000 +0100
+++ espresso-5.0.2-GPU/PW/src/newd.f90 2013-05-31 14:28:51.751391724 +0100
@@ -1,5 +1,5 @@
!
-! Copyright (C) 2001-2010 Quantum ESPRESSO group
+! Copyright (C) 2001-2013 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
@@ -10,12 +10,41 @@
CONTAINS
!---------------------------------------
+
SUBROUTINE newq(vr,deeq,skip_vltot)
!
! This routine computes the integral of the perturbed potential with
! the Q function
!
USE kinds, ONLY : DP
+ USE fft_base, ONLY : dfftp
+ USE ions_base, ONLY : nat
+ USE lsda_mod, ONLY : nspin
+ USE uspp_param, ONLY : nhm
+ !
+ IMPLICIT NONE
+ !
+ ! Input: potential , output: contribution to integral
+ REAL(kind=dp), intent(in) :: vr(dfftp%nnr,nspin)
+ REAL(kind=dp), intent(inout) :: deeq( nhm, nhm, nat, nspin )
+ LOGICAL, intent(in) :: skip_vltot
+ !
+#if defined(__CUDA) && !defined(__DISABLE_CUDA_NEWD)
+ CALL newq_compute_gpu(vr,deeq,skip_vltot)
+#else
+ CALL newq_compute(vr,deeq,skip_vltot)
+#endif
+ !
+ RETURN
+
+END SUBROUTINE newq
+
+SUBROUTINE newq_compute(vr,deeq,skip_vltot)
+ !
+ ! This routine computes the integral of the perturbed potential with
+ ! the Q function
+ !
+ USE kinds, ONLY : DP
USE ions_base, ONLY : nat, ntyp => nsp, ityp
USE cell_base, ONLY : omega
USE fft_base, ONLY : dfftp
@@ -176,7 +205,7 @@
!
DEALLOCATE( aux, qgm, qmod, ylmk0 )
!
-END SUBROUTINE newq
+END SUBROUTINE newq_compute
!---------------------------------------
SUBROUTINE newd()
USE uspp, ONLY : deeq
diff -uNr espresso-5.0.2/PW/src/pwscf.f90 espresso-5.0.2-GPU/PW/src/pwscf.f90
--- espresso-5.0.2/PW/src/pwscf.f90 2013-05-31 14:19:32.000000000 +0100
+++ espresso-5.0.2-GPU/PW/src/pwscf.f90 2013-05-31 14:25:31.013375854 +0100
@@ -36,13 +36,13 @@
!
CHARACTER(len=256) :: dirname
!
-#ifdef __MPI
- !
+
CALL mp_startup ( )
! reset IO nodes
! (do this to make each "image head node" an ionode)
! Has to be used ONLY to run nimage copies of pwscf
!
+#ifdef __MPI
IF ( nimage > 1 ) CALL io_image_start( )
#endif
CALL environment_start ( 'PWSCF' )
diff -uNr espresso-5.0.2/PW/src/rdiaghg.f90 espresso-5.0.2-GPU/PW/src/rdiaghg.f90
--- espresso-5.0.2/PW/src/rdiaghg.f90 2013-05-31 14:19:32.000000000 +0100
+++ espresso-5.0.2-GPU/PW/src/rdiaghg.f90 2013-05-31 14:27:59.078331418 +0100
@@ -1,5 +1,5 @@
!
-! Copyright (C) 2003-2006 Quantum ESPRESSO group
+! Copyright (C) 2003-2013 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
@@ -14,6 +14,33 @@
! ... Hv=eSv, with H symmetric matrix, S overlap matrix.
! ... On output both matrix are unchanged
!
+ USE kinds, ONLY : DP
+ !
+ IMPLICIT NONE
+ !
+ INTEGER, INTENT(IN) :: n, m, ldh
+ REAL(DP), INTENT(INOUT) :: h(ldh,n), s(ldh,n)
+ REAL(DP), INTENT(OUT) :: e(n)
+ REAL(DP), INTENT(OUT) :: v(ldh,m)
+ !
+#if defined(__CUDA) && defined(__MAGMA)
+ CALL rdiaghg_gpu( n, m, h, s, ldh, e, v )
+#else
+ CALL rdiaghg_compute( n, m, h, s, ldh, e, v )
+#endif
+ !
+ RETURN
+ !
+END SUBROUTINE rdiaghg
+
+!----------------------------------------------------------------------------
+SUBROUTINE rdiaghg_compute( n, m, h, s, ldh, e, v )
+ !----------------------------------------------------------------------------
+ !
+ ! ... calculates eigenvalues and eigenvectors of the generalized problem
+ ! ... Hv=eSv, with H symmetric matrix, S overlap matrix.
+ ! ... On output both matrix are unchanged
+ !
! ... LAPACK version - uses both DSYGV and DSYGVX
!
USE kinds, ONLY : DP
@@ -169,7 +196,7 @@
!
RETURN
!
-END SUBROUTINE rdiaghg
+END SUBROUTINE rdiaghg_compute
!
!----------------------------------------------------------------------------
SUBROUTINE prdiaghg( n, h, s, ldh, e, v, desc )
diff -uNr espresso-5.0.2/PW/src/vloc_psi.f90 espresso-5.0.2-GPU/PW/src/vloc_psi.f90
--- espresso-5.0.2/PW/src/vloc_psi.f90 2013-05-31 14:19:32.000000000 +0100
+++ espresso-5.0.2-GPU/PW/src/vloc_psi.f90 2013-05-31 14:27:27.759367967 +0100
@@ -1,5 +1,5 @@
!
-! Copyright (C) 2003-2009 PWSCF group
+! Copyright (C) 2003-2013 PWSCF group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
@@ -37,6 +37,10 @@
COMPLEX(DP), ALLOCATABLE :: tg_psic(:)
INTEGER :: v_siz, idx, ioff
!
+#if (defined(__CUDA) && !defined(__DISABLE_CUDA_VLOCPSI) && !defined(__PARA)) || (defined(__CUDA) && !defined(__DISABLE_CUDA_VLOCPSI) && defined(__PARA) && defined(__USE_3D_FFT))
+ CALL vloc_psi_gamma_gpu ( lda, n, m, psi, v, hpsi )
+ RETURN
+#endif
!
incr = 2
!
@@ -222,6 +226,10 @@
COMPLEX(DP), ALLOCATABLE :: tg_psic(:)
INTEGER :: v_siz, idx, ioff
!
+#if (defined(__CUDA) && !defined(__DISABLE_CUDA_VLOCPSI) && !defined(__PARA)) || (defined(__CUDA) && !defined(__DISABLE_CUDA_VLOCPSI) && defined(__PARA) && defined(__USE_3D_FFT))
+ CALL vloc_psi_k_gpu ( lda, n, m, psi, v, hpsi )
+ RETURN
+#endif
!
! The following is dirty trick to prevent usage of task groups if
! the number of bands is smaller than the number of task groups

2
qwt5/PKGBUILD
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@ -1,4 +1,4 @@
# Maintainer: Evgeniy Alekseev <arcanis.arch at gmail dot com>
# Maintainer: Evgeniy Alekseev <arcanis at archlinux dot org>
# Contributor: Eugen Zagorodniy <https://github.com/ezag>
# Contributor: Ronald van Haren <ronald at archlinux dot org>
# Contributor: Nick Østergaard <oe.nick at gmail dot com>

2
scidavis/PKGBUILD
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@ -1,4 +1,4 @@
# Maintainer: Evgeniy Alekseev <arcanis.arch at gmail dot com>
# Maintainer: Evgeniy Alekseev <arcanis at archlinux dot org>
# Contributor: Knut Franke <Knut.Franke ad gmx dot de>
# Contributor: Olaf Leidinger <leidola at newcon dot de>
# Contributor: Robal <nigrantis.tigris at gmail dot com>

2
tepsonic-git/PKGBUILD
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@ -1,4 +1,4 @@
# Maintainer: Evgeniy Alekseev <arcanis.arch at gmail dot com>
# Maintainer: Evgeniy Alekseev <arcanis at archlinux dot org>
# Contributor: Dan Vratil <vratil at progdansoft dot com>
pkgname=tepsonic-git

2
voxforge-am-julius-nightly/PKGBUILD
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@ -1,4 +1,4 @@
# Contributor: Evgeniy Alekseev <arcanis.arch at gmail dot com>
# Maintainer: Evgeniy Alekseev <arcanis at archlinux dot org>
# Contributor: Matt Harrison <matt at mistbyte dot com>
# Contributor: Muhammad Qadri <Muhammad dot A dot Qadri at gmail dot com>
# This PKGBUILD is maintained at https://github.com/matt-h/aur-pkgbuilds/tree/master/voxforge-am-julius