sci-chemistry/mpqc: fix build system and MPI

Closes: https://bugs.gentoo.org/710822
Closes: https://bugs.gentoo.org/801682
Signed-off-by: David Seifert <soap@gentoo.org>

2 files changed, 61 insertions, 24 deletions

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
 }