gentoo resync : 02.02.2022

3 files changed, 63 insertions, 25 deletions

diff --git a/sci-chemistry/mpqc/Manifest b/sci-chemistry/mpqc/Manifest
index 0799e636a8f0..7f1db09b4136 100644
--- a/sci-chemistry/mpqc/Manifest
+++ b/sci-chemistry/mpqc/Manifest
@@ -1,8 +1,9 @@
+AUX mpqc-2.3.1-MPI-3.0.patch 1222 BLAKE2B be0fcffdbb84eba980476646792f73735b7bb02a21851a1756af9be20e2fe4ab736c9a3d9753e71ba24030ceaa794ed04fc02eb5173d75cfd9a7547091ae28d6 SHA512 3b287495954f6f8296227c4a04d1b4e82cbbe6dd2a1ffd110e13a375f327ef2edd8cd30cacc6d341b1c4dd62f0d260b30c582aa0b5c96ca2ca1f349772b4ad30
 AUX mpqc-2.3.1-as-needed.patch 6101 BLAKE2B a2bc54e6bb76ae417e058e946008cb6ff31f19c6096b88ba46416b00cb51d8ad367dc0afc15cc403db158bafc9d48ecf2b583158fd0269bd08636c8937f33a32 SHA512 b5e0398ebd3528059eff4c477a39cb8f76933cb0ab3ed3a4a054ab595d8fb171f9962e49601588eb880c4b418b0e91bfd25341a075f6e36328277a9ca9a68142
 AUX mpqc-2.3.1-blas.patch 1917 BLAKE2B b48deee77567afd9d818718045203cae46e51f5a07f247bbda7ae4d0abb25db9b325e43541dd8f564add536f3654fc8ada42b572662f467239561e4eb1a2fa5a SHA512 33000fbd0d9ea2ddbfcfee997f27e71c43fb4128c5e9f5ae79cb7c5fc9ed3bd787a86b0e9efbb1842d6f962b643deadb8fa8498b870bef6268cddc5455d8fb07
 AUX mpqc-2.3.1-respect-ldflags.patch 666 BLAKE2B 63e6f1234b63e3ef44b99e360adfd01eacf9c04e39cf7b84480bacee8b93b3396dc430e8d593eba38f69e712c3c0caa13dc151a5aeec318c4bc3f2ff059ff18d SHA512 84618392ab07884a09ec197a86c6ca26c298bb73d9c5a8a4f641a875d61f77a7d05494a7d0f4c8eef8cac742e5e4f1ebef99c333066a2fe8bd23e467f7918b56
 AUX mpqc-2.3.1-test-failure-hack.patch 543 BLAKE2B 77800cac8c280bd6ffc60153ad703a46d693eba2faa5759b5f5ff8b24f3ed9f516c66f466a15128540eaad778fa447e9a02ea563304deeb9aba1796b9786b29d SHA512 ae626fd6b723f6089b4cf6c2866863ab622aded5636735475cc2d85450b3753bc1cd3168ae1dcb49a579c4a15103cc64256c96eb12b52fcf0599e12bbdacfbc9
 AUX mpqc-2.3.1-wformat-security.patch 2284 BLAKE2B c733b98618e611e93a6ed3939b47476c1c7bdb4275c19f4bbceae5ca28ccd0ee6da2c97fc0ab952d64ea5cb951cfbbfbc13b01b960c8ad7f9cb4973347b38f37 SHA512 22b30cc10f64ff96d027d2727643a3f3bfb08315f33996dfd8b9a28e0dcb9bee2d07cf1d8eead0df22be3117206737a52e350e7dfcfa07d381086610a6b94595
 DIST mpqc-2.3.1.tar.bz2 2521392 BLAKE2B 0c2cd9ac2fe32791ab5f0226972b5f1376e5f0ed368e12f6e89f8ff44cb11e4e2cf150f24b3768eb119e94289aca989a5287fef9b51dbd67e2856e944b61c299 SHA512 34f24f72c6c0024e72d47c7fd17927ca2a88020b30d22a791954fbc933f67ed6dd6741ee8a80ddd4fdb007f1a357b5f5ea7fc284cab85474bf60e9f29aaaa747
-EBUILD mpqc-2.3.1-r4.ebuild 2418 BLAKE2B 16a077d68bc41da4670cc19fcd404b7f73e3e07213c7e9f2baefacae27cda7fbf5b9bfeda90e256f5cae7648834a2dd15958fd44faa8ff7bf49b1d568691584d SHA512 41e91bcdc68613f53a712cb9235c3b0783f3d841395594c8f7bc90211cb80d30981b9d0c4290906cee52269e3486560576b5f09a836ccf5ccb96cc2bae7db512
+EBUILD mpqc-2.3.1-r4.ebuild 2411 BLAKE2B 7c4927053857b4012d2b2281a3919435d9ed0f7d61769959846dea23404fe7db0321e8002741e37350e9e0cf908ad861148708d012927d1769d3c55a0b33786f SHA512 d7b1e01779f92a0d84d23d079b7b2bca43569dd07296bbec0329fa4b350661ff66bd6e4ef14160e3a59b3667e4625f9b2893e1e4037a880a6ba62c355014afa4
 MISC metadata.xml 350 BLAKE2B 80db75054e61001aead86d064ceef2aa81ac7d4ef1e7fbf93dedca3d4d97be524f102a79d8470bb061280e3c23960d1d69a2a7e8ba331838fc84798a38b2c6e4 SHA512 c384e54490c005cb8df298d07db4794d5ca72bb1766d072f91b8ac4d89f9e1fad83b8915c396591d2f67896f7a71821f9fd50fec6f8d45d2cdf46d2f69cf4b79
diff --git a/sci-chemistry/mpqc/files/mpqc-2.3.1-MPI-3.0.patch b/sci-chemistry/mpqc/files/mpqc-2.3.1-MPI-3.0.patch
new file mode 100644
index 000000000000..d03d1f9b0566
--- /dev/null
+++ b/sci-chemistry/mpqc/files/mpqc-2.3.1-MPI-3.0.patch
@@ -0,0 +1,37 @@
+https://bugs.gentoo.org/801682
+rename MPI 1.0 to 3.0+ functions:
+- MPI_Errhandler_set -> MPI_Comm_set_errhandler
+
+--- a/src/lib/util/group/memmtmpi.cc
++++ b/src/lib/util/group/memmtmpi.cc
+@@ -241,8 +241,8 @@
+   MPI_Comm_dup(comm, &comp_comm_);
+   MPI_Comm_dup(comm, &comm_comm_);
+ 
+-  MPI_Errhandler_set(comp_comm_, MPI_ERRORS_ARE_FATAL);
+-  MPI_Errhandler_set(comm_comm_, MPI_ERRORS_ARE_FATAL);
++  MPI_Comm_set_errhandler(comp_comm_, MPI_ERRORS_ARE_FATAL);
++  MPI_Comm_set_errhandler(comm_comm_, MPI_ERRORS_ARE_FATAL);
+ 
+   serial_ = 0;
+   req_tag_ = 15001;
+--- a/src/lib/util/group/messmpi.cc
++++ b/src/lib/util/group/messmpi.cc
+@@ -129,7 +129,7 @@
+   if (keyval->booleanvalue("errors_return")) {
+       if (me()==0)
+           ExEnv::outn() << indent << "MPIMessageGrp: errors_return is true" << endl;
+-      MPI_Errhandler_set(commgrp, MPI_ERRORS_RETURN);
++      MPI_Comm_set_errhandler(commgrp, MPI_ERRORS_RETURN);
+     }
+ 
+   if (debug_) {
+@@ -200,7 +200,7 @@
+   MPI_Comm_dup(comm, &commgrp);
+   global_commgrp = commgrp;
+ 
+-  MPI_Errhandler_set(commgrp, MPI_ERRORS_ARE_FATAL);
++  MPI_Comm_set_errhandler(commgrp, MPI_ERRORS_ARE_FATAL);
+ 
+    if (!nmpi_grps) {
+       threadgrp = ThreadGrp::get_default_threadgrp();
diff --git a/sci-chemistry/mpqc/mpqc-2.3.1-r4.ebuild b/sci-chemistry/mpqc/mpqc-2.3.1-r4.ebuild
index bdf7bcdcce0a..fc84f06b4f82 100644
--- a/sci-chemistry/mpqc/mpqc-2.3.1-r4.ebuild
+++ b/sci-chemistry/mpqc/mpqc-2.3.1-r4.ebuild
@@ -1,7 +1,7 @@
-# Copyright 1999-2016 Gentoo Foundation
+# Copyright 1999-2022 Gentoo Authors
 # Distributed under the terms of the GNU General Public License v2
 
-EAPI=6
+EAPI=8
 
 inherit autotools toolchain-funcs
 
@@ -12,30 +12,31 @@ SRC_URI="mirror://sourceforge/mpqc/${P}.tar.bz2"
 LICENSE="GPL-2"
 SLOT="0"
 KEYWORDS="~amd64 ~ppc ~ppc64 ~x86"
-IUSE="doc mpi threads static-libs tk"
+IUSE="doc mpi threads tk"
 
 RDEPEND="
 	virtual/blas
 	virtual/lapack
 	mpi? ( virtual/mpi[cxx] )
 	tk? ( dev-lang/tk:0 )"
-DEPEND="${RDEPEND}
+DEPEND="${RDEPEND}"
+BDEPEND="
 	dev-lang/perl
 	sys-devel/flex
-	sys-apps/sed
 	virtual/pkgconfig
 	doc? (
 		app-doc/doxygen
-		media-gfx/graphviz )"
+		media-gfx/graphviz
+	)"
 
 PATCHES=(
-	"${FILESDIR}/${P}-as-needed.patch"
-	"${FILESDIR}/${P}-respect-ldflags.patch"
-	"${FILESDIR}/${P}-test-failure-hack.patch"
-	"${FILESDIR}/${P}-blas.patch"
-	"${FILESDIR}/${P}-wformat-security.patch"
+	"${FILESDIR}"/${P}-as-needed.patch
+	"${FILESDIR}"/${P}-respect-ldflags.patch
+	"${FILESDIR}"/${P}-test-failure-hack.patch
+	"${FILESDIR}"/${P}-blas.patch
+	"${FILESDIR}"/${P}-wformat-security.patch
+	"${FILESDIR}"/${P}-MPI-3.0.patch
 )
-DOCS=(CHANGES CITATION README)
 
 src_prepare() {
 	# do not install tkmolrender if not requested
@@ -48,7 +49,7 @@ src_prepare() {
 			|| die "failed to disable tkmolrender"
 	fi
 	default
-	mv configure.{in,ac} || die
+
 	eautoreconf
 }
 
@@ -60,40 +61,40 @@ src_configure() {
 	fi
 
 	econf \
+		--enable-shared \
 		$(use_enable threads) \
-		$(use_enable mpi parallel) \
-		$(use_enable static-libs static)
+		$(use_enable mpi parallel)
 
 	sed \
-		-e "s:^CFLAGS =.*$:CFLAGS=${CFLAGS}:" \
-		-e "s:^FFLAGS =.*$:FFLAGS=${FFLAGS:- -O2}:" \
-		-e "s:^CXXFLAGS =.*$:CXXFLAGS=${CXXFLAGS}:" \
+		-e "s|^CFLAGS =.*$|CFLAGS=${CFLAGS}|" \
+		-e "s|^FFLAGS =.*$|FFLAGS=${FFLAGS:- -O2}|" \
+		-e "s|^CXXFLAGS =.*$|CXXFLAGS=${CXXFLAGS}|" \
 		-i lib/LocalMakefile || die
 }
 
 src_test() {
-	cd src/bin/mpqc/validate || die
-
 	# we'll only run the small test set, since the
 	# medium and large ones take >10h and >24h on my
 	# 1.8Ghz P4M
-	emake -j1 check1
+	emake -C src/bin/mpqc/validate -j1 check1
 }
 
 src_install() {
 	emake installroot="${D}" install install_devel install_inc
+	dodoc CHANGES CITATION README
 
 	# make extended docs
 	if use doc; then
 		cd doc || die
 		emake all
 		doman man/man1/* man/man3/*
-		dodoc -r html/
+		dodoc -r html
 	fi
+
+	find "${ED}" -name '*.la' -delete || die
 }
 
 pkg_postinst() {
-	echo
 	einfo "MPQC can be picky with regard to compilation flags."
 	einfo "If during mpqc runs you have trouble converging or "
 	einfo "experience oscillations during SCF interations, "
@@ -101,5 +102,4 @@ pkg_postinst() {
 	einfo "Particularly, replacing -march=pentium4 by -march=pentium3"
 	einfo "might help if you encounter problems with correlation "
 	einfo "consistent basis sets."
-	echo
 }