[gentoo-commits] proj/sci:master commit in: sci-chemistry/nwchem/files/, sci-chemistry/nwchem/
commit: 44c5807630ebbbd0b5163b90214623e3ae91479a Author: Horea Christian chymera eu> AuthorDate: Mon Sep 28 08:41:37 2020 + Commit: Horea Christian gmail com> CommitDate: Mon Sep 28 08:43:32 2020 + URL:https://gitweb.gentoo.org/proj/sci.git/commit/?id=44c58076 sci-chemistry/nwchem: removed unmaintained package with broken distfiles Package-Manager: Portage-3.0.8, Repoman-3.0.1 Signed-off-by: Horea Christian chymera.eu> .../files/nwchem-6.1.1-adjust-dir-length.patch | 22 -- .../nwchem/files/nwchem-6.1.1-makefile.patch | 14 - .../nwchem/files/nwchem-6.1.1-nwchemrc.patch | 13 - .../files/nwchem-6.1.1-python_makefile.patch | 12 - .../nwchem/files/nwchem-6.3-r1-html_doc.patch | 13 - .../files/nwchem-6.5-icosahedron_zcoord.patch | 12 - .../nwchem/files/nwchem-6.5-python_makefile.patch | 15 -- .../nwchem/files/nwchem-6.6-unique_tags.patch | 12 - sci-chemistry/nwchem/metadata.xml | 34 --- sci-chemistry/nwchem/nwchem-6.3_p2-r1.ebuild | 206 --- sci-chemistry/nwchem/nwchem-6.5_p26243-r7.ebuild | 292 - sci-chemistry/nwchem/nwchem-6.6_p27746-r2.ebuild | 278 12 files changed, 923 deletions(-) diff --git a/sci-chemistry/nwchem/files/nwchem-6.1.1-adjust-dir-length.patch b/sci-chemistry/nwchem/files/nwchem-6.1.1-adjust-dir-length.patch deleted file mode 100644 index 859c76469..0 --- a/sci-chemistry/nwchem/files/nwchem-6.1.1-adjust-dir-length.patch +++ /dev/null @@ -1,22 +0,0 @@ src/nwpw/libraryps/GNUmakefile 2012-01-26 08:24:05.189490945 +0100 -+++ src/nwpw/libraryps/GNUmakefile 2012-01-26 08:24:16.499490923 +0100 -@@ -10,7 +10,7 @@ - - USES_BLAS = - -- LONGNWTOP = $(shell if [ `echo $(SRCDIR) |wc -m` -gt 64 ]; then echo "Y"; fi ) -+ LONGNWTOP = $(shell if [ `echo $(SRCDIR) |wc -m` -gt 80 ]; then echo "Y"; fi ) - ifeq ($(LONGNWTOP),Y) - errorlongpwd: - @echo " " src/basis/GNUmakefile 2012-01-26 08:25:03.999490829 +0100 -+++ src/basis/GNUmakefile 2012-01-26 08:25:15.549490805 +0100 -@@ -34,7 +34,7 @@ - - -LIB_TARGETS = testbasis testbasis.o libcheck -- LONGNWTOP = $(shell if [ `echo $(SRCDIR) |wc -m` -gt 64 ]; then echo "Y"; fi ) -+ LONGNWTOP = $(shell if [ `echo $(SRCDIR) |wc -m` -gt 80 ]; then echo "Y"; fi ) - ifeq ($(LONGNWTOP),Y) - errorlongpwd: - @echo " " diff --git a/sci-chemistry/nwchem/files/nwchem-6.1.1-makefile.patch b/sci-chemistry/nwchem/files/nwchem-6.1.1-makefile.patch deleted file mode 100644 index a74d887af..0 --- a/sci-chemistry/nwchem/files/nwchem-6.1.1-makefile.patch +++ /dev/null @@ -1,14 +0,0 @@ src/tools/global/GNUmakefile 2011-12-03 14:34:01.0 +0100 -+++ src/tools/global/GNUmakefile 2011-12-03 14:37:40.0 +0100 -@@ -68,7 +68,10 @@ - $(LIBRARY): - (echo TARGET is $(TARGET); cd ./src; $(MAKE) || exit 1;) - --$(TESTS) %.x: $(LIBRARY) -+%.x: $(LIBRARY) -+ (cd ./testing; $(MAKE) $@ || exit 1;) -+ -+$(TESTS): $(LIBRARY) - (cd ./testing; $(MAKE) $@ || exit 1;) - - all: $(TESTS) diff --git a/sci-chemistry/nwchem/files/nwchem-6.1.1-nwchemrc.patch b/sci-chemistry/nwchem/files/nwchem-6.1.1-nwchemrc.patch deleted file mode 100644 index 4e1e0af1e..0 --- a/sci-chemistry/nwchem/files/nwchem-6.1.1-nwchemrc.patch +++ /dev/null @@ -1,13 +0,0 @@ nwchemrc 2011-12-04 11:29:37.0 +0100 -+++ nwchemrc 2011-12-04 11:29:26.0 +0100 -@@ -0,0 +1,10 @@ -+nwchem_basis_library /usr/share/NWChem/basis/libraries/ -+nwchem_nwpw_library /usr/share/NWChem/nwpw/libraryps/ -+ffield amber -+amber_1 /usr/share/NWChem/data/amber_s/ -+amber_2 /usr/share/NWChem/data/amber_q/ -+amber_3 /usr/share/NWChem/data/amber_x/ -+amber_4 /usr/share/NWChem/data/amber_u/ -+spce/usr/share/NWChem/data/solvents/spce.rst -+charmm_s /usr/share/NWChem/data/charmm_s/ -+charmm_x /usr/share/NWChem/data/charmm_x/ diff --git a/sci-chemistry/nwchem/files/nwchem-6.1.1-python_makefile.patch b/sci-chemistry/nwchem/files/nwchem-6.1.1-python_makefile.patch deleted file mode 100644 index 16973b648..0 --- a/sci-chemistry/nwchem/files/nwchem-6.1.1-python_makefile.patch +++ /dev/null @@ -1,12 +0,0 @@ src/config/makefile.h 2011-12-04 12:00:52.0 +0100 -+++ src/config/makefile.h 2011-12-04 12:01:56.0 +0100 -@@ -2133,7 +2133,7 @@ - endif - ifdef USE_PYTHON64 -- CORE_LIBS += $(PYTHONHOME)/lib64/python$(PYTHONVERSION)/config/libpython$(PYTHONVERSION).$(PYTHONLIBTYPE) -+ CORE_LIBS += $(PYTHONHOME)/lib64/libpython$(PYTHONVERSION).$(PYTHONLIBTYPE) - else -- CORE_LIBS += $(PYTHONHOME)/lib/python$(PYTHONVERSION)/config/libpython$(PYTHONVERSION).$(PYTHONLIBTYPE) -+ CORE_LIBS += $(PYTHONHOME)/lib/libpython$(PYTHONVERSION).$(PYTHONLIBTYPE) - endif - endif diff --git a/sci-chemistry/nwchem/files/nwchem-6.3-r1-html_doc.patch b/sci-chemistry
[gentoo-commits] proj/sci:master commit in: sci-chemistry/nwchem/
commit: cf26f6bff787f09fc9b9cbf34ee4ae472260c4b3 Author: Justin Lecher gentoo org> AuthorDate: Sat Feb 25 19:05:10 2017 + Commit: Justin Lecher gentoo org> CommitDate: Sat Feb 25 19:05:10 2017 + URL:https://gitweb.gentoo.org/proj/sci.git/commit/?id=cf26f6bf sci-chemistry/nwchem: QA drop CVS left over Package-Manager: Portage-2.3.3, Repoman-2.3.1 Signed-off-by: Justin Lecher gentoo.org> sci-chemistry/nwchem/nwchem-6.6_p27746-r2.ebuild | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/sci-chemistry/nwchem/nwchem-6.6_p27746-r2.ebuild b/sci-chemistry/nwchem/nwchem-6.6_p27746-r2.ebuild index 4c10fe832..d57af8b29 100644 --- a/sci-chemistry/nwchem/nwchem-6.6_p27746-r2.ebuild +++ b/sci-chemistry/nwchem/nwchem-6.6_p27746-r2.ebuild @@ -1,6 +1,5 @@ -# Copyright 1999-2015 Gentoo Foundation +# Copyright 1999-2017 Gentoo Foundation # Distributed under the terms of the GNU General Public License v2 -# $Header: $ EAPI=5
[gentoo-commits] proj/sci:master commit in: sci-chemistry/nwchem/files/, sci-chemistry/nwchem/
commit: 94a06710354314bfd07d9a8b124079193ddd1d4a
Author: Honza Macháček centrum cz>
AuthorDate: Wed Mar 30 14:34:09 2016 +
Commit: Honza Macháček centrum cz>
CommitDate: Wed Mar 30 14:34:09 2016 +
URL:https://gitweb.gentoo.org/proj/sci.git/commit/?id=94a06710
sci-chemistry/nwchem version bumped to 6.6 with minor ebuild improvements;
Infiniband support should compile, source patched to allow unique names for all
atoms
Package-Manager: portage-2.2.27
.../nwchem/files/nwchem-6.6-unique_tags.patch | 12 +
sci-chemistry/nwchem/nwchem-6.6_p27746-r2.ebuild | 279 +
2 files changed, 291 insertions(+)
diff --git a/sci-chemistry/nwchem/files/nwchem-6.6-unique_tags.patch
b/sci-chemistry/nwchem/files/nwchem-6.6-unique_tags.patch
new file mode 100644
index 000..e129406
--- /dev/null
+++ b/sci-chemistry/nwchem/files/nwchem-6.6-unique_tags.patch
@@ -0,0 +1,12 @@
+diff -Naurp nwchem-6.6.orig/src/util/nwc_const.fh
nwchem-6.6/src/util/nwc_const.fh
+--- nwchem-6.6.orig/src/util/nwc_const.fh 2015-10-01 17:33:14.0
+
nwchem-6.6/src/util/nwc_const.fh 2015-11-26 10:53:46.386110924 +
+@@ -62,7 +62,7 @@
+ * Maximum number of unique tags
+ *
+ integer nw_max_unq_tags
+- parameter (nw_max_unq_tags = 40)
++ parameter (nw_max_unq_tags = nw_max_atom)
+
*--
+ * Maximum number of general contractions in a shell
+ *
diff --git a/sci-chemistry/nwchem/nwchem-6.6_p27746-r2.ebuild
b/sci-chemistry/nwchem/nwchem-6.6_p27746-r2.ebuild
new file mode 100644
index 000..4c10fe8
--- /dev/null
+++ b/sci-chemistry/nwchem/nwchem-6.6_p27746-r2.ebuild
@@ -0,0 +1,279 @@
+# Copyright 1999-2015 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: $
+
+EAPI=5
+
+PYTHON_COMPAT=( python2_7 )
+
+inherit eutils flag-o-matic fortran-2 multilib python-single-r1 toolchain-funcs
+
+DATE="2015-10-20"
+
+DESCRIPTION="Delivering High-Performance Computational Chemistry to Science"
+HOMEPAGE="http://www.nwchem-sw.org/index.php/Main_Page";
+PATCH_REPO="http://www.nwchem-sw.org/images";
+PATCH_LIST="Tddft_mxvec20 Tools_lib64 Config_libs66 Cosmo_meminit Sym_abelian
+Xccvs98 Dplot_tolrho Driver_smalleig Ga_argv Raman_displ Ga_defs Zgesvd
Cosmo_dftprint"
+SRC_URI="http://www.nwchem-sw.org/images/Nwchem-${PV%_p*}.revision${PV#*_p}-src.${DATE}.tar.bz2
+ $(for p in ${PATCH_LIST[@]}; do echo ${PATCH_REPO}/${p}.patch.gz; done)"
+
+LICENSE="ECL-2.0"
+SLOT="0"
+KEYWORDS="~x86 ~amd64"
+IUSE="blas cuda doc examples infiniband int64 lapack mrcc nwchem-tests openmp
python scalapack"
+
+REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )
+ scalapack? ( !int64 )
+ lapack? ( blas )
+ scalapack? ( blas )"
+
+RDEPEND="
+ sys-fs/sysfsutils
+ blas? ( virtual/blas )
+ lapack? ( virtual/lapack )
+ scalapack? ( virtual/scalapack )
+ cuda? ( dev-util/nvidia-cuda-sdk )
+ int64? (
+ blas? ( virtual/blas[int64] )
+ lapack? ( virtual/lapack[int64] )
+ )
+ python? ( ${PYTHON_DEPS} )"
+DEPEND="${RDEPEND}
+ virtual/pkgconfig
+ app-shells/tcsh
+ virtual/mpi[fortran]
+ infiniband? ( || (
+ sys-cluster/openmpi[fortran,openmpi_fabrics_ofed]
+ sys-cluster/mvapich2[fortran]
+ ) )
+ doc? (
+ dev-texlive/texlive-latex
+ dev-tex/latex2html )"
+
+LONG_S="${WORKDIR}/Nwchem-${PV%_p*}.revision${PV#*_p}-src.${DATE}"
+S="${WORKDIR}/${PN}-${PV%_p*}"
+
+pkg_setup() {
+ # fortran-2.eclass does not handle mpi wrappers
+ export FC="mpif90"
+ export F77="mpif77"
+ export CC="mpicc"
+ export CXX="mpic++"
+
+ use openmp && FORTRAN_NEED_OPENMP=1
+
+ fortran-2_pkg_setup
+
+ if use openmp; then
+ # based on _fortran-has-openmp() of fortran-2.eclass
+ local openmp=""
+ local fcode=ebuild-openmp-flags.f
+ local _fc=$(tc-getFC)
+
+ pushd "${T}"
+ cat <<- EOF > "${fcode}"
+ 1 call omp_get_num_threads
+ 2 end
+ EOF
+
+ for openmp in -fopenmp -xopenmp -openmp -mp -omp -qsmp=omp; do
+ "${_fc}" "${openmp}" "${fcode}" -o "${fcode}.x" && break
+ done
+
+ rm -f "${fcode}.*"
+ popd
+
+ export FC="${FC} ${openmp}"
+ export F77="${F77} ${openmp}"
+ export CC="${CC} ${openmp}"
+ export CXX="${CXX} ${openmp}"
+ fi
+
+ use python && python-single-r1_pkg_setup
+}
+
+src_unpack() {
+ unpack ${A}
+ mv "${LONG_S}" "${S}"
+}
+
+src_prepare() {
+ for p in ${PATCH_LIST[@]}
+ do epatch "${WORKDIR}"/"${p}.patch"
+ done
+ epatch "${FILESDIR}"/nwchem-6.1.1-nwchemrc.
[gentoo-commits] proj/sci:master commit in: sci-chemistry/nwchem/
commit: a55f68092a4968be1bfed092d4eb47a1bff1b486
Author: Alexey Shvetsov gentoo org>
AuthorDate: Wed Mar 23 20:41:03 2016 +
Commit: Alexey Shvetsov gentoo org>
CommitDate: Wed Mar 23 20:41:03 2016 +
URL:https://gitweb.gentoo.org/proj/sci.git/commit/?id=a55f6809
sci-chemistry/nwchem: Fix build with blas and lapack
Package-Manager: portage-2.2.28
sci-chemistry/nwchem/nwchem-6.5_p26243-r7.ebuild | 4 ++--
1 file changed, 2 insertions(+), 2 deletions(-)
diff --git a/sci-chemistry/nwchem/nwchem-6.5_p26243-r7.ebuild
b/sci-chemistry/nwchem/nwchem-6.5_p26243-r7.ebuild
index 4765e84..bf6cd69 100644
--- a/sci-chemistry/nwchem/nwchem-6.5_p26243-r7.ebuild
+++ b/sci-chemistry/nwchem/nwchem-6.5_p26243-r7.ebuild
@@ -193,8 +193,8 @@ src_compile() {
lapackpkg="lapack-int64"
fi
use blas && export BLASOPT="$($(tc-getPKG_CONFIG) --libs ${blaspkg})"
- use lapack && export BLASOPT+="$($(tc-getPKG_CONFIG) --libs
${lapackpkg})"
- use scalapack && export BLASOPT+="$($(tc-getPKG_CONFIG) --libs
scalapack)"
+ use lapack && export BLASOPT+=" $($(tc-getPKG_CONFIG) --libs
${lapackpkg})"
+ use scalapack && export BLASOPT+=" $($(tc-getPKG_CONFIG) --libs
scalapack)"
if use cuda; then
export TCE_CUDA=Y
export CUDA_PATH=/opt/cuda
[gentoo-commits] proj/sci:master commit in: sci-chemistry/nwchem/
commit: d046b4556632510e2c13ab9e775fc2f4274285f5
Author: Honza Macháček centrum cz>
AuthorDate: Mon Mar 2 12:19:34 2015 +
Commit: Honza Macháček centrum cz>
CommitDate: Mon Mar 2 12:19:34 2015 +
URL:http://sources.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=d046b455
In sci-chemistry/nwchem-6.5_p26243-r7, 2 more upstream patches added (Hnd_rys
and Tddft_grad)
Package-Manager: portage-2.2.15
---
sci-chemistry/nwchem/ChangeLog | 6 ++
.../{nwchem-6.5_p26243-r6.ebuild => nwchem-6.5_p26243-r7.ebuild}| 6 --
2 files changed, 10 insertions(+), 2 deletions(-)
diff --git a/sci-chemistry/nwchem/ChangeLog b/sci-chemistry/nwchem/ChangeLog
index 9b16e00..8b67f43 100644
--- a/sci-chemistry/nwchem/ChangeLog
+++ b/sci-chemistry/nwchem/ChangeLog
@@ -2,6 +2,12 @@
# Copyright 1999-2015 Gentoo Foundation; Distributed under the GPL v2
# $Header: $
+*nwchem-6.5_p26243-r7 (02 Mar 2015)
+
+ 02 Mar 2015; Honza Macháček
+ -nwchem-6.5_p26243-r6.ebuild, +nwchem-6.5_p26243-r7.ebuild:
+ 2 more upstream patches added (Hnd_rys and Tddft_grad)
+
*nwchem-6.5_p26243-r6 (16 Feb 2015)
16 Feb 2015; Honza Macháček
diff --git a/sci-chemistry/nwchem/nwchem-6.5_p26243-r6.ebuild
b/sci-chemistry/nwchem/nwchem-6.5_p26243-r7.ebuild
similarity index 97%
rename from sci-chemistry/nwchem/nwchem-6.5_p26243-r6.ebuild
rename to sci-chemistry/nwchem/nwchem-6.5_p26243-r7.ebuild
index 118d6a5..e697b53 100644
--- a/sci-chemistry/nwchem/nwchem-6.5_p26243-r6.ebuild
+++ b/sci-chemistry/nwchem/nwchem-6.5_p26243-r7.ebuild
@@ -25,7 +25,9 @@
SRC_URI="http://www.nwchem-sw.org/images/Nwchem-${PV%_p*}.revision${PV#*_p}-src.
http://www.nwchem-sw.org/images/Ifort15_fpp_offload.patch.gz
http://www.nwchem-sw.org/images/Texas_iorb.patch.gz
http://www.nwchem-sw.org/images/Dmapp_inc.patch.gz
- http://www.nwchem-sw.org/images/Print1e.patch.gz";
+ http://www.nwchem-sw.org/images/Print1e.patch.gz
+ http://www.nwchem-sw.org/images/Hnd_rys.patch.gz
+ http://www.nwchem-sw.org/images/Tddft_grad.patch.gz";
LICENSE="ECL-2.0"
SLOT="0"
@@ -111,7 +113,7 @@ src_unpack() {
src_prepare() {
pushd "${S}"/src
- for p in Util_md_sockets Hbar Tcenxtask Parallelmpi
Makefile_gcc4x Bcast_ccsd Elpa_syncs Xlmpoles_ifort15 Ifort15_fpp_offload
Texas_iorb Dmapp_inc Print1e
+ for p in Util_md_sockets Hbar Tcenxtask Parallelmpi
Makefile_gcc4x Bcast_ccsd Elpa_syncs Xlmpoles_ifort15 Ifort15_fpp_offload
Texas_iorb Dmapp_inc Print1e Hnd_rys Tddft_grad
do epatch "${WORKDIR}"/"${p}.patch"
done
cd NWints/hondo
[gentoo-commits] proj/sci:master commit in: sci-chemistry/nwchem/files/, sci-chemistry/nwchem/
commit: e4668719ee18d3ef33713ab3e024bc32798a0529
Author: Honza Macháček centrum cz>
AuthorDate: Mon Feb 16 16:09:25 2015 +
Commit: Honza Macháček centrum cz>
CommitDate: Mon Feb 16 16:09:25 2015 +
URL:http://sources.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=e4668719
In sci-chemistry/nwchem-6.5_p26243-r6 two new upstream patches added (Dmapp_inc
and Print1e), limit for internal coordinates increased to accomodate
icosahedral clusters
Package-Manager: portage-2.2.15
---
sci-chemistry/nwchem/ChangeLog | 8
.../nwchem/files/nwchem-6.5-icosahedron_zcoord.patch | 12
...chem-6.5_p26243-r5.ebuild => nwchem-6.5_p26243-r6.ebuild} | 7 +--
3 files changed, 25 insertions(+), 2 deletions(-)
diff --git a/sci-chemistry/nwchem/ChangeLog b/sci-chemistry/nwchem/ChangeLog
index 153b2dc..9b16e00 100644
--- a/sci-chemistry/nwchem/ChangeLog
+++ b/sci-chemistry/nwchem/ChangeLog
@@ -2,6 +2,14 @@
# Copyright 1999-2015 Gentoo Foundation; Distributed under the GPL v2
# $Header: $
+*nwchem-6.5_p26243-r6 (16 Feb 2015)
+
+ 16 Feb 2015; Honza Macháček
+ -nwchem-6.5_p26243-r5.ebuild, +nwchem-6.5_p26243-r6.ebuild,
+ +files/nwchem-6.5-icosahedron_zcoord.patch:
+ 2 new upstream patches added (Dmapp_inc and Print1e), limit for internal
+ coordinates increased to accomodate icosahedral clusters
+
*nwchem-6.5_p26243-r5 (15 Jan 2015)
15 Jan 2015; Honza Macháček
diff --git a/sci-chemistry/nwchem/files/nwchem-6.5-icosahedron_zcoord.patch
b/sci-chemistry/nwchem/files/nwchem-6.5-icosahedron_zcoord.patch
new file mode 100644
index 000..acd60d3
--- /dev/null
+++ b/sci-chemistry/nwchem/files/nwchem-6.5-icosahedron_zcoord.patch
@@ -0,0 +1,12 @@
+diff -Naurp nwchem.orig/src/geom/geom_hnd.F nwchem/src/geom/geom_hnd.F
+--- nwchem.orig/src/geom/geom_hnd.F2014-09-10 18:11:03.0 +
nwchem/src/geom/geom_hnd.F 2015-01-28 16:14:38.249027101 +
+@@ -1644,7 +1644,7 @@ c
+ nlnba=3*mxlnba
+ if (.not. zdone) goto 5 ! attempt to recover
+ c
+- if (nzvar .gt. 10*(max(6,3*nat-6))) then
++ if (nzvar .gt. 20*(max(6,3*nat-6))) then
+ c
+ c Made a z-matrix but it is asburdly big. Nothing yet to fix this
+ c
diff --git a/sci-chemistry/nwchem/nwchem-6.5_p26243-r5.ebuild
b/sci-chemistry/nwchem/nwchem-6.5_p26243-r6.ebuild
similarity index 96%
rename from sci-chemistry/nwchem/nwchem-6.5_p26243-r5.ebuild
rename to sci-chemistry/nwchem/nwchem-6.5_p26243-r6.ebuild
index efbae8f..118d6a5 100644
--- a/sci-chemistry/nwchem/nwchem-6.5_p26243-r5.ebuild
+++ b/sci-chemistry/nwchem/nwchem-6.5_p26243-r6.ebuild
@@ -23,7 +23,9 @@
SRC_URI="http://www.nwchem-sw.org/images/Nwchem-${PV%_p*}.revision${PV#*_p}-src.
http://www.nwchem-sw.org/images/Elpa_syncs.patch.gz
http://www.nwchem-sw.org/images/Xlmpoles_ifort15.patch.gz
http://www.nwchem-sw.org/images/Ifort15_fpp_offload.patch.gz
- http://www.nwchem-sw.org/images/Texas_iorb.patch.gz";
+ http://www.nwchem-sw.org/images/Texas_iorb.patch.gz
+ http://www.nwchem-sw.org/images/Dmapp_inc.patch.gz
+ http://www.nwchem-sw.org/images/Print1e.patch.gz";
LICENSE="ECL-2.0"
SLOT="0"
@@ -109,13 +111,14 @@ src_unpack() {
src_prepare() {
pushd "${S}"/src
- for p in Util_md_sockets Hbar Tcenxtask Parallelmpi
Makefile_gcc4x Bcast_ccsd Elpa_syncs Xlmpoles_ifort15 Ifort15_fpp_offload
Texas_iorb
+ for p in Util_md_sockets Hbar Tcenxtask Parallelmpi
Makefile_gcc4x Bcast_ccsd Elpa_syncs Xlmpoles_ifort15 Ifort15_fpp_offload
Texas_iorb Dmapp_inc Print1e
do epatch "${WORKDIR}"/"${p}.patch"
done
cd NWints/hondo
epatch "${WORKDIR}"/Hnd_giaxyz_noinline.patch
popd
epatch "${FILESDIR}"/nwchem-6.1.1-nwchemrc.patch
+ epatch "${FILESDIR}"/nwchem-6.5-icosahedron_zcoord.patch
use python && epatch "${FILESDIR}"/nwchem-6.5-python_makefile.patch
use doc && epatch "${FILESDIR}"/nwchem-6.3-r1-html_doc.patch
[gentoo-commits] proj/sci:master commit in: sci-chemistry/nwchem/
commit: a03af336bfff6e6606b7b2dfbf6cf541322c5abe
Author: Honza Macháček centrum cz>
AuthorDate: Thu Jan 15 10:51:54 2015 +
Commit: Honza Macháček centrum cz>
CommitDate: Thu Jan 15 10:51:54 2015 +
URL:http://sources.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=a03af336
Added -lstdc++ to CUDA libraries in sci-chemistry/nwchem, now CUDA support
(used in TCE only) compiles
Package-Manager: portage-2.2.15
---
sci-chemistry/nwchem/ChangeLog | 7 +++
.../{nwchem-6.5_p26243-r4.ebuild => nwchem-6.5_p26243-r5.ebuild} | 2 +-
2 files changed, 8 insertions(+), 1 deletion(-)
diff --git a/sci-chemistry/nwchem/ChangeLog b/sci-chemistry/nwchem/ChangeLog
index 21a81b9..153b2dc 100644
--- a/sci-chemistry/nwchem/ChangeLog
+++ b/sci-chemistry/nwchem/ChangeLog
@@ -2,6 +2,13 @@
# Copyright 1999-2015 Gentoo Foundation; Distributed under the GPL v2
# $Header: $
+*nwchem-6.5_p26243-r5 (15 Jan 2015)
+
+ 15 Jan 2015; Honza Macháček
+ -nwchem-6.5_p26243-r4.ebuild, +nwchem-6.5_p26243-r5.ebuild:
+ Added -lstdc++ to CUDA libraries, now CUDA support (used in TCE only)
+ compiles
+
*nwchem-6.5_p26243-r4 (05 Jan 2015)
05 Jan 2015; Honza Macháček
diff --git a/sci-chemistry/nwchem/nwchem-6.5_p26243-r4.ebuild
b/sci-chemistry/nwchem/nwchem-6.5_p26243-r5.ebuild
similarity index 99%
rename from sci-chemistry/nwchem/nwchem-6.5_p26243-r4.ebuild
rename to sci-chemistry/nwchem/nwchem-6.5_p26243-r5.ebuild
index f740f4a..efbae8f 100644
--- a/sci-chemistry/nwchem/nwchem-6.5_p26243-r4.ebuild
+++ b/sci-chemistry/nwchem/nwchem-6.5_p26243-r5.ebuild
@@ -196,7 +196,7 @@ src_compile() {
export CUDA=${CUDA_PATH}/bin/nvcc
export CUDA_FLAGS="-arch=compute_20 -code=sm_20,compute_20"
export CUDA_INCLUDE="-I${CUDA_PATH}/include"
- export CUDA_LIBS="-L${CUDA_PATH}/$(get_libdir) -lcublas -lcufft
-lcudart -lcuda"
+ export CUDA_LIBS="-L${CUDA_PATH}/$(get_libdir) -lcublas -lcufft
-lcudart -lcuda -lstdc++"
fi
export LARGE_FILES="TRUE"
[gentoo-commits] proj/sci:master commit in: sci-chemistry/nwchem/
commit: 6c5c8cd609d14bdd32cd87ece2b7a0383a34d2e2
Author: Honza Macháček centrum cz>
AuthorDate: Mon Jan 5 16:18:16 2015 +
Commit: Honza Macháček centrum cz>
CommitDate: Mon Jan 5 16:18:16 2015 +
URL:http://sources.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=6c5c8cd6
2 new upstream patches of sci-chemistry/nwchem-6.5_p26243 added, USE_NOIO unset
(disables semidirect calculations, introduced by mistake)
Package-Manager: portage-2.2.15
---
sci-chemistry/nwchem/ChangeLog | 9 -
.../{nwchem-6.5_p26243-r3.ebuild => nwchem-6.5_p26243-r4.ebuild} | 9 +
2 files changed, 13 insertions(+), 5 deletions(-)
diff --git a/sci-chemistry/nwchem/ChangeLog b/sci-chemistry/nwchem/ChangeLog
index c88a1d3..21a81b9 100644
--- a/sci-chemistry/nwchem/ChangeLog
+++ b/sci-chemistry/nwchem/ChangeLog
@@ -1,7 +1,14 @@
# ChangeLog for sci-chemistry/nwchem
-# Copyright 1999-2014 Gentoo Foundation; Distributed under the GPL v2
+# Copyright 1999-2015 Gentoo Foundation; Distributed under the GPL v2
# $Header: $
+*nwchem-6.5_p26243-r4 (05 Jan 2015)
+
+ 05 Jan 2015; Honza Macháček
+ -nwchem-6.5_p26243-r3.ebuild, +nwchem-6.5_p26243-r4.ebuild:
+ 2 new upstream patches added, USE_NOIO unset (disables semidirect
+ calculations, introduced by mistake)
+
*nwchem-6.5_p26243-r3 (17 Dec 2014)
17 Dec 2014; Honza Macháček
diff --git a/sci-chemistry/nwchem/nwchem-6.5_p26243-r3.ebuild
b/sci-chemistry/nwchem/nwchem-6.5_p26243-r4.ebuild
similarity index 96%
rename from sci-chemistry/nwchem/nwchem-6.5_p26243-r3.ebuild
rename to sci-chemistry/nwchem/nwchem-6.5_p26243-r4.ebuild
index 77dfb13..f740f4a 100644
--- a/sci-chemistry/nwchem/nwchem-6.5_p26243-r3.ebuild
+++ b/sci-chemistry/nwchem/nwchem-6.5_p26243-r4.ebuild
@@ -1,4 +1,4 @@
-# Copyright 1999-2014 Gentoo Foundation
+# Copyright 1999-2015 Gentoo Foundation
# Distributed under the terms of the GNU General Public License v2
# $Header: $
@@ -21,7 +21,9 @@
SRC_URI="http://www.nwchem-sw.org/images/Nwchem-${PV%_p*}.revision${PV#*_p}-src.
http://www.nwchem-sw.org/images/Makefile_gcc4x.patch.gz
http://www.nwchem-sw.org/images/Bcast_ccsd.patch.gz
http://www.nwchem-sw.org/images/Elpa_syncs.patch.gz
- http://www.nwchem-sw.org/images/Xlmpoles_ifort15.patch.gz";
+ http://www.nwchem-sw.org/images/Xlmpoles_ifort15.patch.gz
+ http://www.nwchem-sw.org/images/Ifort15_fpp_offload.patch.gz
+ http://www.nwchem-sw.org/images/Texas_iorb.patch.gz";
LICENSE="ECL-2.0"
SLOT="0"
@@ -107,7 +109,7 @@ src_unpack() {
src_prepare() {
pushd "${S}"/src
- for p in Util_md_sockets Hbar Tcenxtask Parallelmpi
Makefile_gcc4x Bcast_ccsd Elpa_syncs Xlmpoles_ifort15
+ for p in Util_md_sockets Hbar Tcenxtask Parallelmpi
Makefile_gcc4x Bcast_ccsd Elpa_syncs Xlmpoles_ifort15 Ifort15_fpp_offload
Texas_iorb
do epatch "${WORKDIR}"/"${p}.patch"
done
cd NWints/hondo
@@ -137,7 +139,6 @@ src_prepare() {
src_compile() {
export NWCHEM_LONG_PATHS=Y
- export USE_NOIO=TRUE
use openmp && export USE_OPENMP=1
export USE_MPI=y
export USE_MPIF=y
[gentoo-commits] proj/sci:master commit in: sci-chemistry/nwchem/
commit: 340c72a9b16209cfb04045feb4975c583390e2cf
Author: Honza Macháček centrum cz>
AuthorDate: Wed Dec 17 13:44:30 2014 +
Commit: Honza Macháček centrum cz>
CommitDate: Wed Dec 17 13:44:30 2014 +
URL:http://sources.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=340c72a9
Remove mpi USE flag from sci-chemistry/nwchem-6.5_p26243-r3 since MPI is
mandatory for the 6.5 version; use tc-getPKG_CONFIG from toolchain-funcs.eclass
instead of plain pkg-config; correct dep for pkgconfig to virtual; correct the
pkgconfig names of libraries for the int64 versions
Package-Manager: portage-2.2.14
---
sci-chemistry/nwchem/ChangeLog | 9
...26243-r2.ebuild => nwchem-6.5_p26243-r3.ebuild} | 56 +++---
2 files changed, 37 insertions(+), 28 deletions(-)
diff --git a/sci-chemistry/nwchem/ChangeLog b/sci-chemistry/nwchem/ChangeLog
index 36188d4..c88a1d3 100644
--- a/sci-chemistry/nwchem/ChangeLog
+++ b/sci-chemistry/nwchem/ChangeLog
@@ -2,6 +2,15 @@
# Copyright 1999-2014 Gentoo Foundation; Distributed under the GPL v2
# $Header: $
+*nwchem-6.5_p26243-r3 (17 Dec 2014)
+
+ 17 Dec 2014; Honza Macháček
+ -nwchem-6.5_p26243-r2.ebuild, +nwchem-6.5_p26243-r3.ebuild:
+ Use tc-getPKG_CONFIG from toolchain-funcs.eclass instead of plain pkg-config;
+ correct dep for pkgconfig to virtual; correct the pkgconfig names of
+ libraries for the int64 versions; remove mpi USE flag, MPI is mandatory
+ in the 6.5 version
+
*nwchem-6.5_p26243-r2 (09 Dec 2014)
09 Dec 2014; Honza Macháček
diff --git a/sci-chemistry/nwchem/nwchem-6.5_p26243-r2.ebuild
b/sci-chemistry/nwchem/nwchem-6.5_p26243-r3.ebuild
similarity index 88%
rename from sci-chemistry/nwchem/nwchem-6.5_p26243-r2.ebuild
rename to sci-chemistry/nwchem/nwchem-6.5_p26243-r3.ebuild
index 4fc36c5..77dfb13 100644
--- a/sci-chemistry/nwchem/nwchem-6.5_p26243-r2.ebuild
+++ b/sci-chemistry/nwchem/nwchem-6.5_p26243-r3.ebuild
@@ -26,10 +26,9 @@
SRC_URI="http://www.nwchem-sw.org/images/Nwchem-${PV%_p*}.revision${PV#*_p}-src.
LICENSE="ECL-2.0"
SLOT="0"
KEYWORDS="~x86 ~amd64"
-IUSE="blas cuda doc examples infiniband int64 lapack mpi mrcc nwchem-tests
openmp python scalapack"
+IUSE="blas cuda doc examples infiniband int64 lapack mrcc nwchem-tests openmp
python scalapack"
REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )
- infiniband? ( mpi )
scalapack? ( !int64 )
lapack? ( blas )
scalapack? ( blas )"
@@ -46,8 +45,9 @@ RDEPEND="
)
python? ( ${PYTHON_DEPS} )"
DEPEND="${RDEPEND}
+ virtual/pkgconfig
app-shells/tcsh
- mpi? ( virtual/mpi[fortran] )
+ virtual/mpi[fortran]
infiniband? ( || (
sys-cluster/openmpi[fortran,openmpi_fabrics_ofed]
sys-cluster/mvapich2[fortran]
@@ -61,14 +61,10 @@ S="${WORKDIR}/${PN}"
pkg_setup() {
# fortran-2.eclass does not handle mpi wrappers
- if use mpi; then
- export FC="mpif90"
- export F77="mpif77"
- export CC="mpicc"
- export CXX="mpic++"
- else
- tc-export FC F77 CC CXX
- fi
+ export FC="mpif90"
+ export F77="mpif77"
+ export CC="mpicc"
+ export CXX="mpic++"
use openmp && FORTRAN_NEED_OPENMP=1
@@ -143,20 +139,18 @@ src_compile() {
export NWCHEM_LONG_PATHS=Y
export USE_NOIO=TRUE
use openmp && export USE_OPENMP=1
- if use mpi ; then
- export USE_MPI=y
- export USE_MPIF=y
- export USE_MPIF4=y
- export MPI_LOC="${EPREFIX}"/usr
- export MPI_INCLUDE=$MPI_LOC/include
- export MPI_LIB=$MPI_LOC/$(get_libdir)
- export LIBMPI="$(mpif90 -showme:link)"
- if use infiniband; then
- export ARMCI_NETWORK=OPENIB
- export MSG_COMMS=MPI
- else
- unset ARMCI_NETWORK
- fi
+ export USE_MPI=y
+ export USE_MPIF=y
+ export USE_MPIF4=y
+ export MPI_LOC="${EPREFIX}"/usr
+ export MPI_INCLUDE=$MPI_LOC/include
+ export MPI_LIB=$MPI_LOC/$(get_libdir)
+ export LIBMPI="$(mpif90 -showme:link)"
+ if use infiniband; then
+ export ARMCI_NETWORK=OPENIB
+ export MSG_COMMS=MPI
+ else
+ unset ARMCI_NETWORK
fi
if [ "$ARCH" = "amd64" ]; then
export NWCHEM_TARGET=LINUX64
@@ -186,9 +180,15 @@ src_compile() {
export EACCSD="TRUE" # Electron Affinities at the
CCSD level
export IPCCSD="TRUE" # Ionisation Potentials at the
CCSD level
unset BLASOPT
- use blas && export BLASOPT="$(pkg-config --libs blas)"
- use lapack && export BLASOPT+="$(pkg-config --libs lapack)"
- use scalapack && export BLASOPT+="$(pkg-config --libs scalapack)"
+ local
[gentoo-commits] proj/sci:master commit in: sci-chemistry/nwchem/
commit: 908ef58f93341fc45cad7051af05b5ce23d61838
Author: Honza Macháček centrum cz>
AuthorDate: Tue Dec 9 17:45:04 2014 +
Commit: Honza Macháček centrum cz>
CommitDate: Tue Dec 9 17:45:04 2014 +
URL:http://sources.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=908ef58f
One more correction of 64 vs 32 bit integers handling in
sci-chemistry/nwchem-6.5_p26243. OpenMP support enabled, as well as some
advanced methods not compiled by default.
Package-Manager: portage-2.2.14
---
sci-chemistry/nwchem/ChangeLog | 8 ++
...26243-r1.ebuild => nwchem-6.5_p26243-r2.ebuild} | 85 +-
2 files changed, 60 insertions(+), 33 deletions(-)
diff --git a/sci-chemistry/nwchem/ChangeLog b/sci-chemistry/nwchem/ChangeLog
index df19a21..36188d4 100644
--- a/sci-chemistry/nwchem/ChangeLog
+++ b/sci-chemistry/nwchem/ChangeLog
@@ -2,6 +2,14 @@
# Copyright 1999-2014 Gentoo Foundation; Distributed under the GPL v2
# $Header: $
+*nwchem-6.5_p26243-r2 (09 Dec 2014)
+
+ 09 Dec 2014; Honza Macháček
+ -nwchem-6.5_p26243-r1.ebuild, +nwchem-6.5_p26243-r2.ebuild, metadata.xml:
+ One more correction of 64 vs 32 bit integers handling in
+ sci-chemistry/nwchem-6.5_p26243. OpenMP support enabled, as well as some
+ advanced methods not compiled by default.
+
*nwchem-6.5_p26243-r1 (12 Nov 2014)
12 Nov 2014; Honza Macháček
diff --git a/sci-chemistry/nwchem/nwchem-6.5_p26243-r1.ebuild
b/sci-chemistry/nwchem/nwchem-6.5_p26243-r2.ebuild
similarity index 79%
rename from sci-chemistry/nwchem/nwchem-6.5_p26243-r1.ebuild
rename to sci-chemistry/nwchem/nwchem-6.5_p26243-r2.ebuild
index 3926d49..4fc36c5 100644
--- a/sci-chemistry/nwchem/nwchem-6.5_p26243-r1.ebuild
+++ b/sci-chemistry/nwchem/nwchem-6.5_p26243-r2.ebuild
@@ -26,7 +26,7 @@
SRC_URI="http://www.nwchem-sw.org/images/Nwchem-${PV%_p*}.revision${PV#*_p}-src.
LICENSE="ECL-2.0"
SLOT="0"
KEYWORDS="~x86 ~amd64"
-IUSE="blas cuda infiniband lapack mpi doc examples int64 nwchem-tests openmp
mrcc python scalapack"
+IUSE="blas cuda doc examples infiniband int64 lapack mpi mrcc nwchem-tests
openmp python scalapack"
REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )
infiniband? ( mpi )
@@ -93,7 +93,12 @@ pkg_setup() {
rm -f "${fcode}.*"
popd
- append-flags "${openmp}"
+# append-flags "${openmp}"
+# append-ldflags "${openmp}
+ export FC="${FC} ${openmp}"
+ export F77="${F77} ${openmp}"
+ export CC="${CC} ${openmp}"
+ export CXX="${CXX} ${openmp}"
fi
use python && python-single-r1_pkg_setup
@@ -136,9 +141,9 @@ src_prepare() {
src_compile() {
export NWCHEM_LONG_PATHS=Y
- export USE_SUBGROUPS=yes
+ export USE_NOIO=TRUE
+ use openmp && export USE_OPENMP=1
if use mpi ; then
- export MSG_COMMS=MPI
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
@@ -148,15 +153,10 @@ src_compile() {
export LIBMPI="$(mpif90 -showme:link)"
if use infiniband; then
export ARMCI_NETWORK=OPENIB
+ export MSG_COMMS=MPI
else
- export ARMCI_NETWORK=MPI-TS
+ unset ARMCI_NETWORK
fi
- else
- unset USE_MPI
- unset USE_MPIF
- unset USE_MPIF4
- export MSG_COMMS=TCGMSG
- export ARMCI_NETWORK=SOCKETS
fi
if [ "$ARCH" = "amd64" ]; then
export NWCHEM_TARGET=LINUX64
@@ -180,9 +180,11 @@ src_compile() {
else
export NWCHEM_MODULES="all"
fi
- use mrcc && export MRCC_THEORY="TRUE"
- export CCSDTQ="TRUE"
- export CCSDTLR="TRUE"
+ use mrcc && export MRCC_METHODS="TRUE" # Multi Reference Coupled
Clusters
+ export CCSDTQ="TRUE" # Coupled Clusters Singlets +
Dublets + Triplets + Quadruplets
+ export CCSDTLR="TRUE" # CCSDT (and CCSDTQ?) Linear
Response
+ export EACCSD="TRUE" # Electron Affinities at the
CCSD level
+ export IPCCSD="TRUE" # Ionisation Potentials at the
CCSD level
unset BLASOPT
use blas && export BLASOPT="$(pkg-config --libs blas)"
use lapack && export BLASOPT+="$(pkg-config --libs lapack)"
@@ -198,28 +200,45 @@ src_compile() {
export LARGE_FILES="TRUE"
cd src
- if use int64; then
- export BLAS_SIZE=8
- export LAPACK_SIZE=8
- export SCALAPACK_SIZE=8
- else
- export BLAS_SIZE=4
- export LAPACK_SIZE=4
- export SCALAPACK_SIZE=4
- export USE_64TO32=y
- emake \
- DIAG=PAR \
- FC=$(tc-ge
[gentoo-commits] proj/sci:master commit in: sci-chemistry/nwchem/
commit: 349ef1d72386ebf8a47e63e6e97974f50c205ec7
Author: Honza Macháček centrum cz>
AuthorDate: Wed Nov 12 15:51:17 2014 +
Commit: Honza Macháček centrum cz>
CommitDate: Wed Nov 12 15:51:17 2014 +
URL:http://sources.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=349ef1d7
Handling of 32-bit versus 64-bit integers in sci-chemistry/nwchem-6.5_p26243-r1
corrected.
Package-Manager: portage-2.2.14
---
sci-chemistry/nwchem/ChangeLog | 7
...5_p26243.ebuild => nwchem-6.5_p26243-r1.ebuild} | 37 ++
2 files changed, 30 insertions(+), 14 deletions(-)
diff --git a/sci-chemistry/nwchem/ChangeLog b/sci-chemistry/nwchem/ChangeLog
index a9461ce..df19a21 100644
--- a/sci-chemistry/nwchem/ChangeLog
+++ b/sci-chemistry/nwchem/ChangeLog
@@ -2,6 +2,13 @@
# Copyright 1999-2014 Gentoo Foundation; Distributed under the GPL v2
# $Header: $
+*nwchem-6.5_p26243-r1 (12 Nov 2014)
+
+ 12 Nov 2014; Honza Macháček
+ -nwchem-6.5_p26243.ebuild, +nwchem-6.5_p26243-r1.ebuild:
+ Handling of 32-bit versus 64-bit integers in
+ sci-chemistry/nwchem-6.5_p26243-r1 corrected.
+
*nwchem-6.5_p26243 (11 Nov 2014)
11 Nov 2014; Honza Macháček
diff --git a/sci-chemistry/nwchem/nwchem-6.5_p26243.ebuild
b/sci-chemistry/nwchem/nwchem-6.5_p26243-r1.ebuild
similarity index 92%
rename from sci-chemistry/nwchem/nwchem-6.5_p26243.ebuild
rename to sci-chemistry/nwchem/nwchem-6.5_p26243-r1.ebuild
index 8013233..3926d49 100644
--- a/sci-chemistry/nwchem/nwchem-6.5_p26243.ebuild
+++ b/sci-chemistry/nwchem/nwchem-6.5_p26243-r1.ebuild
@@ -30,7 +30,9 @@ IUSE="blas cuda infiniband lapack mpi doc examples int64
nwchem-tests openmp mrc
REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )
infiniband? ( mpi )
- scalapack? ( !int64 )"
+ scalapack? ( !int64 )
+ lapack? ( blas )
+ scalapack? ( blas )"
RDEPEND="
sys-fs/sysfsutils
@@ -182,19 +184,9 @@ src_compile() {
export CCSDTQ="TRUE"
export CCSDTLR="TRUE"
unset BLASOPT
- use blas && BLASOPT="$(pkg-config --libs blas)"
- use lapack && BLASOPT+="$(pkg-config --libs lapack)"
- use scalapack && BLASOPT+="$(pkg-config --libs scalapack)"
- export BLASOPT
- if use int64; then
- BLAS_SIZE=8
- LAPACK_SIZE=8
- SCALAPACK_SIZE=8
- else
- BLAS_SIZE=4
- LAPACK_SIZE=4
- SCALAPACK_SIZE=4
- fi
+ use blas && export BLASOPT="$(pkg-config --libs blas)"
+ use lapack && export BLASOPT+="$(pkg-config --libs lapack)"
+ use scalapack && export BLASOPT+="$(pkg-config --libs scalapack)"
if use cuda; then
export TCE_CUDA=Y
export CUDA_PATH=/opt/cuda
@@ -206,6 +198,23 @@ src_compile() {
export LARGE_FILES="TRUE"
cd src
+ if use int64; then
+ export BLAS_SIZE=8
+ export LAPACK_SIZE=8
+ export SCALAPACK_SIZE=8
+ else
+ export BLAS_SIZE=4
+ export LAPACK_SIZE=4
+ export SCALAPACK_SIZE=4
+ export USE_64TO32=y
+ emake \
+ DIAG=PAR \
+ FC=$(tc-getFC) \
+ CC=$(tc-getCC) \
+ CXX=$(tc-getCXX) \
+ NWCHEM_TOP="${S}" \
+ 64_to_32
+ fi
emake \
DIAG=PAR \
FC=$(tc-getFC) \
[gentoo-commits] proj/sci:master commit in: sci-chemistry/nwchem/, sci-chemistry/nwchem/files/
commit: 22f5947bb0b1a31ccc37aff042a7a12e8fdc6c33
Author: Honza Macháček centrum cz>
AuthorDate: Tue Nov 11 14:06:29 2014 +
Commit: Honza Macháček centrum cz>
CommitDate: Tue Nov 11 14:06:29 2014 +
URL:http://sources.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=22f5947b
sci-chemistry/nwchem bumped to 6.5_p26243. IUSE options expanded, including
those fore 64 bit integers and CUDA support. CCSDTQ and linear response for
CCSDT+ methods selected unconditionally for now.
Package-Manager: portage-2.2.14
---
sci-chemistry/nwchem/ChangeLog | 8 +
.../nwchem/files/nwchem-6.5-python_makefile.patch | 15 ++
sci-chemistry/nwchem/metadata.xml | 30 ++-
sci-chemistry/nwchem/nwchem-6.5_p26243.ebuild | 259 +
4 files changed, 311 insertions(+), 1 deletion(-)
diff --git a/sci-chemistry/nwchem/ChangeLog b/sci-chemistry/nwchem/ChangeLog
index d05e285..a9461ce 100644
--- a/sci-chemistry/nwchem/ChangeLog
+++ b/sci-chemistry/nwchem/ChangeLog
@@ -2,6 +2,14 @@
# Copyright 1999-2014 Gentoo Foundation; Distributed under the GPL v2
# $Header: $
+*nwchem-6.5_p26243 (11 Nov 2014)
+
+ 11 Nov 2014; Honza Macháček
+ +nwchem-6.5_p26243.ebuild, +files/nwchem-6.5-python_makefile.patch:
+ Version bump to sci-chemistry/nwchem-6.5_p26243. IUSE options expanded,
+ including those fore 64 bit integers and CUDA support. CCSDTQ and linear
+ response for CCSDT+ methods selected unconditionally for now.
+
16 Sep 2014; Christoph Junghans nwchem-6.3_p2-r1.ebuild:
clean up
diff --git a/sci-chemistry/nwchem/files/nwchem-6.5-python_makefile.patch
b/sci-chemistry/nwchem/files/nwchem-6.5-python_makefile.patch
new file mode 100644
index 000..c37310c
--- /dev/null
+++ b/sci-chemistry/nwchem/files/nwchem-6.5-python_makefile.patch
@@ -0,0 +1,15 @@
+--- src/config/makefile.h 2014-11-03 14:00:59.808794970 +0100
src/config/makefile.h 2014-11-03 14:29:13.353470102 +0100
+@@ -2521,10 +2521,10 @@
+ endif
+ ifdef USE_PYTHON64
+- CORE_LIBS +=
$(PYTHONHOME)/lib64/python$(PYTHONVERSION)/$(PYTHONCONFIGDIR)/libpython$(PYTHONVERSION).$(PYTHONLIBTYPE)
++ CORE_LIBS +=
$(PYTHONHOME)/lib64/libpython$(PYTHONVERSION).$(PYTHONLIBTYPE)
+ else
+ ifeq ($(GOTMINGW32),1)
+ CORE_LIBS += $(PYTHONHOME)/libs/libpython$(PYTHONVERSION).$(PYTHONLIBTYPE)
+ else
+- CORE_LIBS +=
$(PYTHONHOME)/lib/python$(PYTHONVERSION)/$(PYTHONCONFIGDIR)/libpython$(PYTHONVERSION).$(PYTHONLIBTYPE)
++ CORE_LIBS += $(PYTHONHOME)/lib/libpython$(PYTHONVERSION).$(PYTHONLIBTYPE)
+ endif
+ endif
diff --git a/sci-chemistry/nwchem/metadata.xml
b/sci-chemistry/nwchem/metadata.xml
index 11305d8..95b84c1 100644
--- a/sci-chemistry/nwchem/metadata.xml
+++ b/sci-chemistry/nwchem/metadata.xml
@@ -7,9 +7,37 @@
Alexey Shvetsov
-Compile the MRCC module
+
+ Use external BLAS library instead of the internal routines
+
+
+
+
+ Enable CUDA GPU support for the Tensor Contraction Engine generated
+ methods (CI, MBPT, CC)
+
+
+
+
+ Use 64 bits integers
+
+
+
+
+ Use external LAPACK library instead of the internal routines
+
+
+
+
+ Compile the routines for Multi Reference Coupled Clusters theory
+
Install qa tests data
+
+
+ Use external SCALAPACK library
+
+
diff --git a/sci-chemistry/nwchem/nwchem-6.5_p26243.ebuild
b/sci-chemistry/nwchem/nwchem-6.5_p26243.ebuild
new file mode 100644
index 000..8013233
--- /dev/null
+++ b/sci-chemistry/nwchem/nwchem-6.5_p26243.ebuild
@@ -0,0 +1,259 @@
+# Copyright 1999-2014 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: $
+
+EAPI=5
+
+PYTHON_COMPAT=( python{2_6,2_7} )
+
+inherit eutils flag-o-matic fortran-2 multilib python-single-r1 toolchain-funcs
+
+DATE="2014-09-10"
+
+DESCRIPTION="Delivering High-Performance Computational Chemistry to Science"
+HOMEPAGE="http://www.nwchem-sw.org/index.php/Main_Page";
+SRC_URI="http://www.nwchem-sw.org/images/Nwchem-${PV%_p*}.revision${PV#*_p}-src.${DATE}.tar.gz
+ http://www.nwchem-sw.org/images/Util_md_sockets.patch.gz
+ http://www.nwchem-sw.org/images/Hbar.patch.gz
+ http://www.nwchem-sw.org/images/Tcenxtask.patch.gz
+ http://www.nwchem-sw.org/images/Hnd_giaxyz_noinline.patch.gz
+ http://www.nwchem-sw.org/images/Parallelmpi.patch.gz
+ http://www.nwchem-sw.org/images/Makefile_gcc4x.patch.gz
+ http://www.nwchem-sw.org/images/Bcast_ccsd.patch.gz
+ http://www.nwchem-sw.org/images/Elpa_syncs.patch.gz
+ http://www.nwchem-sw.org/images/Xlmpoles_ifort15.patch.gz";
+
+LICENSE="ECL-2.0"
+SLOT="0"
+KEYWORDS="~x86 ~amd64"
+IUSE="blas cuda infiniband lapack mpi doc examples int64 nwchem-tests openmp
mrcc python scalapack"
+
+REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )
+ infiniband? ( mpi )
+ scalapack? ( !int64 )"
+
+RDEPEND="
+ sys-fs/sys
[gentoo-commits] proj/sci:master commit in: sci-chemistry/nwchem/
commit: 110860400b80a18bedbbd352fc839c599e732050
Author: Christoph Junghans gentoo org>
AuthorDate: Tue Sep 16 16:28:34 2014 +
Commit: Christoph Junghans gentoo org>
CommitDate: Tue Sep 16 16:28:34 2014 +
URL:http://sources.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=11086040
clean up
Package-Manager: portage-2.2.8-r1
---
sci-chemistry/nwchem/ChangeLog | 3 +++
sci-chemistry/nwchem/nwchem-6.3_p2-r1.ebuild | 4 ++--
2 files changed, 5 insertions(+), 2 deletions(-)
diff --git a/sci-chemistry/nwchem/ChangeLog b/sci-chemistry/nwchem/ChangeLog
index 1050ebf..d05e285 100644
--- a/sci-chemistry/nwchem/ChangeLog
+++ b/sci-chemistry/nwchem/ChangeLog
@@ -2,6 +2,9 @@
# Copyright 1999-2014 Gentoo Foundation; Distributed under the GPL v2
# $Header: $
+ 16 Sep 2014; Christoph Junghans nwchem-6.3_p2-r1.ebuild:
+ clean up
+
*nwchem-6.3_p2-r1 (07 Aug 2014)
07 Aug 2014; Honza Macháček
diff --git a/sci-chemistry/nwchem/nwchem-6.3_p2-r1.ebuild
b/sci-chemistry/nwchem/nwchem-6.3_p2-r1.ebuild
index b42b713..a14e8f9 100644
--- a/sci-chemistry/nwchem/nwchem-6.3_p2-r1.ebuild
+++ b/sci-chemistry/nwchem/nwchem-6.3_p2-r1.ebuild
@@ -75,7 +75,7 @@ pkg_setup() {
}
src_unpack() {
- unpack "${A}"
+ unpack ${A}
mv "${LONG_S}" "${S}"
}
@@ -143,7 +143,7 @@ src_compile() {
else
export NWCHEM_MODULES="all"
fi
- use mrcc && export MRCC_THEORY="TRUE"
+ use mrcc && export MRCC_THEORY="TRUE"
if use blas; then
export HAS_BLAS=yes
export BLASOPT="$(pkg-config --libs blas)"
[gentoo-commits] proj/sci:master commit in: sci-chemistry/nwchem/
commit: ae5bf779150182f7a2b747c8ed6823808b3254f8
Author: Honza Macháček centrum cz>
AuthorDate: Thu Aug 7 10:10:11 2014 +
Commit: Christoph Junghans gentoo org>
CommitDate: Thu Aug 7 10:10:11 2014 +
URL:http://sources.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=ae5bf779
Changed the versioning of sci-chemistry/nwchem to use the package patchlevel
versus the ebuild revision properly. Compilation without MPI support tested and
corrected. Options added to compile with OpenMP, to compile the MRCC module,
and to build against system BLAS.
Package-Manager: portage-2.2.11-r1
---
sci-chemistry/nwchem/ChangeLog | 12 +-
sci-chemistry/nwchem/metadata.xml | 3 +
sci-chemistry/nwchem/nwchem-6.3-r1.ebuild | 150 -
...wchem-6.3-r2.ebuild => nwchem-6.3_p2-r1.ebuild} | 62 -
4 files changed, 70 insertions(+), 157 deletions(-)
diff --git a/sci-chemistry/nwchem/ChangeLog b/sci-chemistry/nwchem/ChangeLog
index b4cad04..1050ebf 100644
--- a/sci-chemistry/nwchem/ChangeLog
+++ b/sci-chemistry/nwchem/ChangeLog
@@ -1,7 +1,17 @@
# ChangeLog for sci-chemistry/nwchem
-# Copyright 1999-2013 Gentoo Foundation; Distributed under the GPL v2
+# Copyright 1999-2014 Gentoo Foundation; Distributed under the GPL v2
# $Header: $
+*nwchem-6.3_p2-r1 (07 Aug 2014)
+
+ 07 Aug 2014; Honza Macháček
+ -nwchem-6.3-r1.ebuild, -nwchem-6.3-r2.ebuild, +nwchem-6.3_p2-r1.ebuild:
+ Changed versioning to use the package patchlevel versus the ebuild revision
+ properly. Compilation without MPI support tested and corrected. Options added
+ to compile with OpenMP (not sure if it has any effect, setting the compiler
+ flag only), to compile the large MRCC module skipped by default, and to build
+ against system BLAS.
+
19 Oct 2013; Honza Macháček nwchem-6.3-r2.ebuild:
Arranged for the TeX fonts creation in the sandbox. This time really.
diff --git a/sci-chemistry/nwchem/metadata.xml
b/sci-chemistry/nwchem/metadata.xml
index 28f9d6e..11305d8 100644
--- a/sci-chemistry/nwchem/metadata.xml
+++ b/sci-chemistry/nwchem/metadata.xml
@@ -7,6 +7,9 @@
Alexey Shvetsov
+Compile the MRCC module
+
+
Install qa tests data
diff --git a/sci-chemistry/nwchem/nwchem-6.3-r1.ebuild
b/sci-chemistry/nwchem/nwchem-6.3-r1.ebuild
deleted file mode 100644
index e7b75f2..000
--- a/sci-chemistry/nwchem/nwchem-6.3-r1.ebuild
+++ /dev/null
@@ -1,150 +0,0 @@
-# Copyright 1999-2014 Gentoo Foundation
-# Distributed under the terms of the GNU General Public License v2
-# $Header: $
-
-EAPI=5
-
-PYTHON_COMPAT=( python{2_6,2_7} )
-
-inherit eutils fortran-2 multilib python-single-r1 toolchain-funcs
-
-DATE="2013-05-28"
-
-DESCRIPTION="Delivering High-Performance Computational Chemistry to Science"
-HOMEPAGE="http://www.nwchem-sw.org/index.php/Main_Page";
-SRC_URI="http://www.nwchem-sw.org/images/Nwchem-${PV}.revision${PR#r}-src.${DATE}.tar.gz";
-
-LICENSE="ECL-2.0"
-SLOT="0"
-KEYWORDS="~x86 ~amd64"
-IUSE="mpi doc examples nwchem-tests python"
-
-REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )"
-
-RDEPEND="
- sys-fs/sysfsutils
- python? ( ${PYTHON_DEPS} )"
-DEPEND="${RDEPEND}
- app-shells/tcsh
- mpi? ( virtual/mpi[fortran] )
- doc? (
- dev-texlive/texlive-latex
- dev-tex/latex2html )"
-
-S="${WORKDIR}/${P}-src.${DATE}"
-
-pkg_setup() {
- fortran-2_pkg_setup
- use python && python-single-r1_pkg_setup
-}
-
-src_prepare() {
- epatch \
- "${FILESDIR}"/nwchem-6.1.1-makefile.patch \
- "${FILESDIR}"/nwchem-6.1.1-nwchemrc.patch \
- "${FILESDIR}"/nwchem-6.1.1-adjust-dir-length.patch
- use python && epatch "${FILESDIR}"/nwchem-6.1.1-python_makefile.patch
- use doc && epatch "${FILESDIR}"/nwchem-6.3-r1-html_doc.patch
-
- sed \
- -e
"s:DBASIS_LIBRARY=\"'\$(SRCDIR)'\":DBASIS_LIBRARY=\"'${EPREFIX}/usr/share/NWChem'\":g"
\
- -i src/basis/MakeFile src/basis/GNUmakefile || die
- sed \
- -e
"s:DNWPW_LIBRARY=\"'\$(SRCDIR)'\":DNWPW_LIBRARY=\"'${EPREFIX}/usr/share/NWChem'\":g"
\
- -i src/nwpw/libraryps/GNUmakefile || die
- sed \
- -e
"s:-DCOMPILATION_DIR=\"'\$(TOPDIR)'\":-DCOMPILATION_DIR=\"''\":g" \
- -i src/GNUmakefile src/MakeFile || die
-
- if [[ $(tc-getFC) == *-*-*-*-gfortran ]]; then
- sed \
- -e "s:ifneq (\$(FC),gfortran):ifneq
(\$(FC),$(tc-getFC)):g" \
- -e "s:ifeq (\$(FC),gfortran):ifeq
(\$(FC),$(tc-getFC)):g" \
- -i src/config/makefile.h || die
- fi
-}
-
-src_compile() {
- export USE_SUBGROUPS=yes
- if use mpi ; then
- export MSG_COMMS=MPI
- export USE_MPI=yes
- export MPI_LOC=/usr
- export MPI_INCLUDE=$MPI_LOC/include
- expor
[gentoo-commits] proj/sci:master commit in: sci-chemistry/nwchem/
commit: ae5bf779150182f7a2b747c8ed6823808b3254f8
Author: Honza Macháček centrum cz>
AuthorDate: Thu Aug 7 10:10:11 2014 +
Commit: Honza Macháček centrum cz>
CommitDate: Thu Aug 7 10:10:11 2014 +
URL:
http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=ae5bf779
Changed the versioning of sci-chemistry/nwchem to use the package patchlevel
versus the ebuild revision properly. Compilation without MPI support tested and
corrected. Options added to compile with OpenMP, to compile the MRCC module,
and to build against system BLAS.
Package-Manager: portage-2.2.11-r1
---
sci-chemistry/nwchem/ChangeLog | 12 +-
sci-chemistry/nwchem/metadata.xml | 3 +
sci-chemistry/nwchem/nwchem-6.3-r1.ebuild | 150 -
...wchem-6.3-r2.ebuild => nwchem-6.3_p2-r1.ebuild} | 62 -
4 files changed, 70 insertions(+), 157 deletions(-)
diff --git a/sci-chemistry/nwchem/ChangeLog b/sci-chemistry/nwchem/ChangeLog
index b4cad04..1050ebf 100644
--- a/sci-chemistry/nwchem/ChangeLog
+++ b/sci-chemistry/nwchem/ChangeLog
@@ -1,7 +1,17 @@
# ChangeLog for sci-chemistry/nwchem
-# Copyright 1999-2013 Gentoo Foundation; Distributed under the GPL v2
+# Copyright 1999-2014 Gentoo Foundation; Distributed under the GPL v2
# $Header: $
+*nwchem-6.3_p2-r1 (07 Aug 2014)
+
+ 07 Aug 2014; Honza Macháček
+ -nwchem-6.3-r1.ebuild, -nwchem-6.3-r2.ebuild, +nwchem-6.3_p2-r1.ebuild:
+ Changed versioning to use the package patchlevel versus the ebuild revision
+ properly. Compilation without MPI support tested and corrected. Options added
+ to compile with OpenMP (not sure if it has any effect, setting the compiler
+ flag only), to compile the large MRCC module skipped by default, and to build
+ against system BLAS.
+
19 Oct 2013; Honza Macháček nwchem-6.3-r2.ebuild:
Arranged for the TeX fonts creation in the sandbox. This time really.
diff --git a/sci-chemistry/nwchem/metadata.xml
b/sci-chemistry/nwchem/metadata.xml
index 28f9d6e..11305d8 100644
--- a/sci-chemistry/nwchem/metadata.xml
+++ b/sci-chemistry/nwchem/metadata.xml
@@ -7,6 +7,9 @@
Alexey Shvetsov
+Compile the MRCC module
+
+
Install qa tests data
diff --git a/sci-chemistry/nwchem/nwchem-6.3-r1.ebuild
b/sci-chemistry/nwchem/nwchem-6.3-r1.ebuild
deleted file mode 100644
index e7b75f2..000
--- a/sci-chemistry/nwchem/nwchem-6.3-r1.ebuild
+++ /dev/null
@@ -1,150 +0,0 @@
-# Copyright 1999-2014 Gentoo Foundation
-# Distributed under the terms of the GNU General Public License v2
-# $Header: $
-
-EAPI=5
-
-PYTHON_COMPAT=( python{2_6,2_7} )
-
-inherit eutils fortran-2 multilib python-single-r1 toolchain-funcs
-
-DATE="2013-05-28"
-
-DESCRIPTION="Delivering High-Performance Computational Chemistry to Science"
-HOMEPAGE="http://www.nwchem-sw.org/index.php/Main_Page";
-SRC_URI="http://www.nwchem-sw.org/images/Nwchem-${PV}.revision${PR#r}-src.${DATE}.tar.gz";
-
-LICENSE="ECL-2.0"
-SLOT="0"
-KEYWORDS="~x86 ~amd64"
-IUSE="mpi doc examples nwchem-tests python"
-
-REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )"
-
-RDEPEND="
- sys-fs/sysfsutils
- python? ( ${PYTHON_DEPS} )"
-DEPEND="${RDEPEND}
- app-shells/tcsh
- mpi? ( virtual/mpi[fortran] )
- doc? (
- dev-texlive/texlive-latex
- dev-tex/latex2html )"
-
-S="${WORKDIR}/${P}-src.${DATE}"
-
-pkg_setup() {
- fortran-2_pkg_setup
- use python && python-single-r1_pkg_setup
-}
-
-src_prepare() {
- epatch \
- "${FILESDIR}"/nwchem-6.1.1-makefile.patch \
- "${FILESDIR}"/nwchem-6.1.1-nwchemrc.patch \
- "${FILESDIR}"/nwchem-6.1.1-adjust-dir-length.patch
- use python && epatch "${FILESDIR}"/nwchem-6.1.1-python_makefile.patch
- use doc && epatch "${FILESDIR}"/nwchem-6.3-r1-html_doc.patch
-
- sed \
- -e
"s:DBASIS_LIBRARY=\"'\$(SRCDIR)'\":DBASIS_LIBRARY=\"'${EPREFIX}/usr/share/NWChem'\":g"
\
- -i src/basis/MakeFile src/basis/GNUmakefile || die
- sed \
- -e
"s:DNWPW_LIBRARY=\"'\$(SRCDIR)'\":DNWPW_LIBRARY=\"'${EPREFIX}/usr/share/NWChem'\":g"
\
- -i src/nwpw/libraryps/GNUmakefile || die
- sed \
- -e
"s:-DCOMPILATION_DIR=\"'\$(TOPDIR)'\":-DCOMPILATION_DIR=\"''\":g" \
- -i src/GNUmakefile src/MakeFile || die
-
- if [[ $(tc-getFC) == *-*-*-*-gfortran ]]; then
- sed \
- -e "s:ifneq (\$(FC),gfortran):ifneq
(\$(FC),$(tc-getFC)):g" \
- -e "s:ifeq (\$(FC),gfortran):ifeq
(\$(FC),$(tc-getFC)):g" \
- -i src/config/makefile.h || die
- fi
-}
-
-src_compile() {
- export USE_SUBGROUPS=yes
- if use mpi ; then
- export MSG_COMMS=MPI
- export USE_MPI=yes
- export MPI_LOC=/usr
- export MPI_INCLUDE=$MPI_LOC/include
- exp
