commit: 44c5807630ebbbd0b5163b90214623e3ae91479a
Author: Horea Christian <chr <AT> chymera <DOT> eu>
AuthorDate: Mon Sep 28 08:41:37 2020 +0000
Commit: Horea Christian <horea.christ <AT> gmail <DOT> com>
CommitDate: Mon Sep 28 08:43:32 2020 +0000
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 <chr <AT> 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..000000000
--- 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..000000000
--- a/sci-chemistry/nwchem/files/nwchem-6.1.1-makefile.patch
+++ /dev/null
@@ -1,14 +0,0 @@
---- src/tools/global/GNUmakefile 2011-12-03 14:34:01.000000000 +0100
-+++ src/tools/global/GNUmakefile 2011-12-03 14:37:40.000000000 +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..000000000
--- a/sci-chemistry/nwchem/files/nwchem-6.1.1-nwchemrc.patch
+++ /dev/null
@@ -1,13 +0,0 @@
---- nwchemrc 2011-12-04 11:29:37.000000000 +0100
-+++ nwchemrc 2011-12-04 11:29:26.000000000 +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..000000000
--- 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 12:00:52.000000000 +0100
-+++ src/config/makefile.h 2011-12-04 12:01:56.000000000 +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/nwchem/files/nwchem-6.3-r1-html_doc.patch
deleted file mode 100644
index de7377bd2..000000000
--- a/sci-chemistry/nwchem/files/nwchem-6.3-r1-html_doc.patch
+++ /dev/null
@@ -1,13 +0,0 @@
-diff -Naurp old/doc/update_www new/doc/update_www
---- doc/update_www 2013-05-18 00:40:51.000000000 +0000
-+++ doc/update_www 2013-05-22 12:15:27.543414281 +0000
-@@ -16,7 +16,8 @@ set document = $argv[1]
- echo Updating WWW pages for $document.tex
- #............... public
- #foreach WWWDIR (/msrc/www/pub/docs/nwchem/doc)
--foreach WWWDIR (/msrc/emslweb/docs/nwchem/doc)
-+#foreach WWWDIR (/msrc/emslweb/docs/nwchem/doc)
-+foreach WWWDIR ("${NWCHEM_TOP}"/web)
- #
- # Now copy the revised source into the EMSL public WWW tree
- echo "update_www: Public pages .. "
diff --git a/sci-chemistry/nwchem/files/nwchem-6.5-icosahedron_zcoord.patch
b/sci-chemistry/nwchem/files/nwchem-6.5-icosahedron_zcoord.patch
deleted file mode 100644
index acd60d3b3..000000000
--- a/sci-chemistry/nwchem/files/nwchem-6.5-icosahedron_zcoord.patch
+++ /dev/null
@@ -1,12 +0,0 @@
-diff -Naurp nwchem.orig/src/geom/geom_hnd.F nwchem/src/geom/geom_hnd.F
---- nwchem.orig/src/geom/geom_hnd.F 2014-09-10 18:11:03.000000000 +0000
-+++ nwchem/src/geom/geom_hnd.F 2015-01-28 16:14:38.249027101 +0000
-@@ -1644,7 +1644,7 @@ c
- nlnba=3*mxlnba
- if (.not. zdone) goto 55555 ! 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/files/nwchem-6.5-python_makefile.patch
b/sci-chemistry/nwchem/files/nwchem-6.5-python_makefile.patch
deleted file mode 100644
index c37310c79..000000000
--- a/sci-chemistry/nwchem/files/nwchem-6.5-python_makefile.patch
+++ /dev/null
@@ -1,15 +0,0 @@
---- 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/files/nwchem-6.6-unique_tags.patch
b/sci-chemistry/nwchem/files/nwchem-6.6-unique_tags.patch
deleted file mode 100644
index e129406e1..000000000
--- a/sci-chemistry/nwchem/files/nwchem-6.6-unique_tags.patch
+++ /dev/null
@@ -1,12 +0,0 @@
-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 17:33:14.000000000
+0000
-+++ nwchem-6.6/src/util/nwc_const.fh 2015-11-26 10:53:46.386110924 +0000
-@@ -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/metadata.xml
b/sci-chemistry/nwchem/metadata.xml
deleted file mode 100644
index 61993bb4b..000000000
--- a/sci-chemistry/nwchem/metadata.xml
+++ /dev/null
@@ -1,34 +0,0 @@
-<?xml version="1.0" encoding="UTF-8"?>
-<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd";>
-<pkgmetadata>
- <maintainer type="person">
- <email>[email protected]</email>
- <name>Alexey Shvetsov</name>
- </maintainer>
- <maintainer type="project">
- <email>[email protected]</email>
- <name>Gentoo Chemistry Project</name>
- </maintainer>
- <use>
- <flag name="blas">
-Use external BLAS library instead of the internal routines
-</flag>
- <flag name="cuda">
-Enable CUDA GPU support for the Tensor Contraction Engine generated
-methods (CI, MBPT, CC)
-</flag>
- <flag name="int64">
-Use 64 bits integers
-</flag>
- <flag name="lapack">
-Use external LAPACK library instead of the internal routines
-</flag>
- <flag name="mrcc">
-Compile the routines for Multi Reference Coupled Clusters theory
-</flag>
- <flag name="nwchem-tests">Install qa tests data</flag>
- <flag name="scalapack">
-Use external SCALAPACK library
-</flag>
- </use>
-</pkgmetadata>
diff --git a/sci-chemistry/nwchem/nwchem-6.3_p2-r1.ebuild
b/sci-chemistry/nwchem/nwchem-6.3_p2-r1.ebuild
deleted file mode 100644
index 980b6f392..000000000
--- a/sci-chemistry/nwchem/nwchem-6.3_p2-r1.ebuild
+++ /dev/null
@@ -1,206 +0,0 @@
-# Copyright 1999-2014 Gentoo Foundation
-# Distributed under the terms of the GNU General Public License v2
-
-EAPI=5
-
-PYTHON_COMPAT=( python2_7 )
-
-inherit eutils flag-o-matic fortran-2 multilib python-single-r1 toolchain-funcs
-
-DATE="2013-10-17"
-
-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";
-
-LICENSE="ECL-2.0"
-SLOT="0"
-KEYWORDS="~amd64 ~x86"
-IUSE="blas mpi doc examples nwchem-tests openmp mrcc 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 )"
-
-LONG_S="${WORKDIR}/${PN}-${PV%_p*}.revision${PV#*_p}-src.${DATE}"
-S="${WORKDIR}/${PN}"
-
-pkg_setup() {
- # fortran-2.eclass does not handle mpi wrappers
- if use mpi; then
- export FC="mpif90"
- export F77="mpif77"
- export CC="mpicc"
- export CXX="mpic++"
- else
- tc-export FC F77 CC CXX
- fi
-
- use openmp && FORTRAN_NEED_OPENMP=1
-
- fortran-2_pkg_setup
-
- if use openmp; then
- # based on _fortran-has-openmp() of fortran-2.eclass
- local openmp=""
- local fcode=ebuild-openmp-flags.f
- local _fc=$(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 "${fcode}.*"
- popd
-
- append-flags "${openmp}"
- fi
-
- use python && python-single-r1_pkg_setup
-}
-
-src_unpack() {
- unpack ${A}
- mv "${LONG_S}" "${S}"
-}
-
-src_prepare() {
- epatch \
- "${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),$(tc-getFC)):g" \
- -i src/config/makefile.h || die
- fi
-}
-
-src_compile() {
- export USE_SUBGROUPS=yes
- if use mpi ; then
- export MSG_COMMS=MPI
- export USE_MPI=y
- export USE_MPIF=y
- export MPI_LOC="${EPREFIX}"/usr
- export MPI_INCLUDE=$MPI_LOC/include
- export MPI_LIB=$MPI_LOC/$(get_libdir)
- export LIBMPI="$(mpif90 -showme:link)"
- else
- unset USE_MPI
- unset USE_MPIF
- export MSG_COMMS=TCGMSG
- export ARMCI_NETWORK=SOCKETS
- fi
- if [ "$ARCH" = "amd64" ]; then
- export NWCHEM_TARGET=LINUX64
- elif [ "$ARCH" = "ia64" ]; then
- export NWCHEM_TARGET=LINUX64
- elif [ "$ARCH" = "x86" ]; then
- export NWCHEM_TARGET=LINUX
- elif [ "$ARCH" = "ppc" ]; then
- export NWCHEM_TARGET=LINUX
- else
- die "Unknown architecture"
- fi
- if use python ; then
- if [ "$ARCH" = "amd64" ] || [ "$ARCH" = "ia64" ]; then
- export USE_PYTHON64=yes
- fi
- export PYTHONHOME=/usr
- export PYTHONVERSION=$(eselect python show --python2 |awk
-Fpython '{ print $2 }')
- export PYTHONPATH="./:${S}/contrib/python/"
- export NWCHEM_MODULES="all python"
- else
- export NWCHEM_MODULES="all"
- fi
- use mrcc && export MRCC_THEORY="TRUE"
- if use blas; then
- export HAS_BLAS=yes
- export BLASOPT="$(pkg-config --libs blas)"
- else
- unset HAS_BLAS
- unset BLASOPT
- fi
- export LARGE_FILES="TRUE"
-
- cd src
- emake \
- DIAG=PAR \
- FC=$(tc-getFC) \
- CC=$(tc-getCC) \
- CXX=$(tc-getCXX) \
- NWCHEM_TOP="${S}" \
- NWCHEM_EXECUTABLE="${S}/bin/${NWCHEM_TARGET}/nwchem"
-
- if use doc; then
- cd "${S}"/doc
- export VARTEXFONTS="${T}/fonts"
- emake \
- DIAG=PAR \
- NWCHEM_TOP="${S}" \
- pdf html
- fi
-}
-
-src_install() {
- dobin bin/${NWCHEM_TARGET}/nwchem
-
- insinto /usr/share/NWChem/basis/
- doins -r src/basis/libraries src/data
- insinto /usr/share/NWChem/nwpw
- doins -r src/nwpw/libraryps
-
- insinto /etc
- doins nwchemrc
-
- use examples && \
- insinto /usr/share/NWChem/ && \
- doins -r examples
-
- use nwchem-tests && \
- insinto /usr/share/NWChem && \
- doins -r QA/tests
-
- use doc && \
- insinto /usr/share/doc/"${P}" && \
- doins -r doc/nwahtml && \
- doins -r web
-
-}
-
-pkg_postinst() {
- echo
- elog "The user will need to link \$HOME/.nwchemrc to /etc/nwchemrc"
- elog "or copy it in order to tell NWChem the right position of the"
- elog "basis library and other necessary data."
- echo
-}
diff --git a/sci-chemistry/nwchem/nwchem-6.5_p26243-r7.ebuild
b/sci-chemistry/nwchem/nwchem-6.5_p26243-r7.ebuild
deleted file mode 100644
index f11a699df..000000000
--- a/sci-chemistry/nwchem/nwchem-6.5_p26243-r7.ebuild
+++ /dev/null
@@ -1,292 +0,0 @@
-# Copyright 1999-2015 Gentoo Foundation
-# Distributed under the terms of the GNU General Public License v2
-
-EAPI=5
-
-PYTHON_COMPAT=( python2_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
- 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/Hnd_rys.patch.gz
- http://www.nwchem-sw.org/images/Tddft_grad.patch.gz";
-
-LICENSE="ECL-2.0"
-SLOT="0"
-KEYWORDS="~amd64 ~x86"
-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}"
-
-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
-
-# 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
-}
-
-src_unpack() {
- unpack ${A}
- mv "${LONG_S}" "${S}"
-}
-
-src_prepare() {
- pushd "${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 Hnd_rys Tddft_grad
- 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 "${FILESDIR}"/nwchem-6.3-r1-html_doc.patch
-
- sed \
- -e
"s:DBASIS_LIBRARY=\"'\$(SRCDIR)'\":DBASIS_LIBRARY=\"'${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),$(tc-getFC)):g" \
- -i src/config/makefile.h || die
- fi
-}
-
-src_compile() {
- export NWCHEM_LONG_PATHS=Y
- use openmp && export USE_OPENMP=1
- export USE_MPI=y
- export USE_MPIF=y
- export USE_MPIF4=y
- export MPI_LOC="${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 [ "$ARCH" = "amd64" ]; then
- export NWCHEM_TARGET=LINUX64
- elif [ "$ARCH" = "ia64" ]; then
- export NWCHEM_TARGET=LINUX64
- elif [ "$ARCH" = "x86" ]; then
- export NWCHEM_TARGET=LINUX
- elif [ "$ARCH" = "ppc" ]; then
- export NWCHEM_TARGET=LINUX
- else
- die "Unknown architecture"
- fi
- if use python ; then
- if [ "$ARCH" = "amd64" ] || [ "$ARCH" = "ia64" ]; then
- export USE_PYTHON64=yes
- fi
- export PYTHONHOME=/usr
- export PYTHONVERSION=$(eselect python show --python2 |awk
-Fpython '{ print $2 }')
- export PYTHONPATH="./:${S}/contrib/python/"
- export NWCHEM_MODULES="all python"
- else
- export NWCHEM_MODULES="all"
- fi
- 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
- local blaspkg="blas"
- local lapackpkg="lapack"
- if use int64; then
- blaspkg="blas-int64"
- 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)"
- if use cuda; then
- export TCE_CUDA=Y
- export CUDA_PATH=/opt/cuda
- 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 -lstdc++"
- fi
- export LARGE_FILES="TRUE"
-
- cd src
- if use blas && [ "$NWCHEM_TARGET" = "LINUX64" ]; then
- if use int64; then
- export BLAS_SIZE=8
- export LAPACK_SIZE=8
- export SCALAPACK_SIZE=8
- else
- emake \
- DIAG=PAR \
- FC="$(tc-getFC)" \
- CC="$(tc-getCC)" \
- CXX="$(tc-getCXX)" \
- NWCHEM_TOP="${S}" \
- clean
- emake \
- DIAG=PAR \
- FC="$(tc-getFC)" \
- CC="$(tc-getCC)" \
- CXX="$(tc-getCXX)" \
- NWCHEM_TOP="${S}" \
- 64_to_32
- export BLAS_SIZE=4
- export LAPACK_SIZE=4
- export SCALAPACK_SIZE=4
- export USE_64TO32=y
- fi
- fi
- emake \
- DIAG=PAR \
- FC="$(tc-getFC)" \
- CC="$(tc-getCC)" \
- CXX="$(tc-getCXX)" \
- NWCHEM_TOP="${S}" \
- NWCHEM_EXECUTABLE="${S}/bin/${NWCHEM_TARGET}/nwchem" \
- nwchem_config
- emake \
- DIAG=PAR \
- FC="$(tc-getFC)" \
- CC="$(tc-getCC)" \
- CXX="$(tc-getCXX)" \
- NWCHEM_TOP="${S}" \
- NWCHEM_EXECUTABLE="${S}/bin/${NWCHEM_TARGET}/nwchem"
-
- if use doc; then
- cd "${S}"/doc
- export VARTEXFONTS="${T}/fonts"
- emake \
- DIAG=PAR \
- NWCHEM_TOP="${S}" \
- pdf html
- fi
-}
-
-src_install() {
- dobin bin/${NWCHEM_TARGET}/nwchem
-
- insinto /usr/share/NWChem/basis/
- doins -r src/basis/libraries src/data
- insinto /usr/share/NWChem/nwpw
- doins -r src/nwpw/libraryps
-
- insinto /etc
- doins nwchemrc
-
- use examples && \
- insinto /usr/share/NWChem/ && \
- doins -r examples
-
- use nwchem-tests && \
- insinto /usr/share/NWChem && \
- doins -r QA/tests
-
- use doc && \
- insinto /usr/share/doc/"${P}" && \
- doins -r doc/nwahtml && \
- doins -r web
-
-}
-
-pkg_postinst() {
- echo
- elog "The user will need to link \$HOME/.nwchemrc to /etc/nwchemrc"
- elog "or copy it in order to tell NWChem the right position of the"
- elog "basis library and other necessary data."
- echo
-}
diff --git a/sci-chemistry/nwchem/nwchem-6.6_p27746-r2.ebuild
b/sci-chemistry/nwchem/nwchem-6.6_p27746-r2.ebuild
deleted file mode 100644
index fc2f110e9..000000000
--- a/sci-chemistry/nwchem/nwchem-6.6_p27746-r2.ebuild
+++ /dev/null
@@ -1,278 +0,0 @@
-# Copyright 1999-2017 Gentoo Foundation
-# Distributed under the terms of the GNU General Public License v2
-
-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="~amd64 ~x86"
-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.patch
- epatch "${FILESDIR}"/nwchem-6.5-icosahedron_zcoord.patch
- epatch "${FILESDIR}"/nwchem-6.6-unique_tags.patch
- use python && epatch "${FILESDIR}"/nwchem-6.5-python_makefile.patch
- use doc && epatch "${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),$(tc-getFC)):g" \
- -i src/config/makefile.h || die
- fi
-}
-
-src_compile() {
- export NWCHEM_LONG_PATHS=Y
- use openmp && export USE_OPENMP=1
- export USE_MPI=y
- export USE_MPIF=y
- export USE_MPIF4=y
- export MPI_LOC="${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
- export IB_INCLUDE="-I${MPI_INCLUDE}"
- export IB_LIB="-L${MPI_LIB}"
- else
- unset ARMCI_NETWORK
- fi
- if [ "$ARCH" = "amd64" ]; then
- export NWCHEM_TARGET=LINUX64
- elif [ "$ARCH" = "ia64" ]; then
- export NWCHEM_TARGET=LINUX64
- elif [ "$ARCH" = "x86" ]; then
- export NWCHEM_TARGET=LINUX
- elif [ "$ARCH" = "ppc" ]; then
- export NWCHEM_TARGET=LINUX
- else
- die "Unknown architecture"
- fi
- if use python ; then
- if [ "$ARCH" = "amd64" ] || [ "$ARCH" = "ia64" ]; then
- export USE_PYTHON64=yes
- fi
- export PYTHONHOME=/usr
- export PYTHONVERSION=$(eselect python show --python2 |awk
-Fpython '{ print $2 }')
- export PYTHONPATH="./:${S}/contrib/python/"
- export NWCHEM_MODULES="all python"
- else
- export NWCHEM_MODULES="all"
- fi
- 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
- local blaspkg="blas"
- local lapackpkg="lapack"
- if use int64; then
- blaspkg="blas-int64"
- 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)"
- if use cuda; then
- export TCE_CUDA=Y
- export CUDA_PATH=/opt/cuda
- 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 -lstdc++"
- fi
- export LARGE_FILES="TRUE"
-
- cd src
- if use blas && [ "$NWCHEM_TARGET" = "LINUX64" ]; then
- if use int64; then
- export BLAS_SIZE=8
- export LAPACK_SIZE=8
- export SCALAPACK_SIZE=8
- else
- emake \
- DIAG=PAR \
- FC="$(tc-getFC)" \
- CC="$(tc-getCC)" \
- CXX="$(tc-getCXX)" \
- NWCHEM_TOP="${S}" \
- clean
- emake \
- DIAG=PAR \
- FC="$(tc-getFC)" \
- CC="$(tc-getCC)" \
- CXX="$(tc-getCXX)" \
- NWCHEM_TOP="${S}" \
- 64_to_32
- export BLAS_SIZE=4
- export LAPACK_SIZE=4
- export SCALAPACK_SIZE=4
- export USE_64TO32=y
- fi
- fi
- emake \
- DIAG=PAR \
- FC="$(tc-getFC)" \
- CC="$(tc-getCC)" \
- CXX="$(tc-getCXX)" \
- NWCHEM_TOP="${S}" \
- NWCHEM_EXECUTABLE="${S}/bin/${NWCHEM_TARGET}/nwchem" \
- nwchem_config
- emake \
- DIAG=PAR \
- FC="$(tc-getFC)" \
- CC="$(tc-getCC)" \
- CXX="$(tc-getCXX)" \
- NWCHEM_TOP="${S}" \
- NWCHEM_EXECUTABLE="${S}/bin/${NWCHEM_TARGET}/nwchem"
-
- if use doc; then
- cd "${S}"/doc
- export VARTEXFONTS="${T}/fonts"
- emake \
- DIAG=PAR \
- NWCHEM_TOP="${S}" \
- pdf html
- fi
-}
-
-src_install() {
- dobin bin/${NWCHEM_TARGET}/nwchem
-
- insinto /usr/share/NWChem/basis/
- doins -r src/basis/libraries src/data
- insinto /usr/share/NWChem/nwpw
- doins -r src/nwpw/libraryps
-
- insinto /etc
- doins nwchemrc
-
- use examples && \
- insinto /usr/share/NWChem/ && \
- doins -r examples
-
- use nwchem-tests && \
- insinto /usr/share/NWChem && \
- doins -r QA/tests
-
- use doc && \
- insinto /usr/share/doc/"${P}" && \
- doins -r doc/nwahtml && \
- doins -r web
-
-}
-
-pkg_postinst() {
- echo
- elog "The user will need to link \$HOME/.nwchemrc to /etc/nwchemrc"
- elog "or copy it in order to tell NWChem the right position of the"
- elog "basis library and other necessary data."
- echo
-}
