[gentoo-commits] proj/sci:master commit in: sci-chemistry/erkale/

[gentoo-commits] proj/sci:master commit in: sci-chemistry/erkale/

[Sebastien Fabbro]

commit:     723bc066424c915eae96147d89662505fa7dd3f4
Author:     Reinis Danne <rei4dan <AT> gmail <DOT> com>
AuthorDate: Sun Feb 16 18:37:48 2014 +0000
Commit:     Sebastien Fabbro <bicatali <AT> gentoo <DOT> org>
CommitDate: Tue Feb 18 12:43:43 2014 +0000
URL:        http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=723bc066

Add sci-chemistry/erkale

---
 sci-chemistry/erkale/ChangeLog          | 10 +++++
 sci-chemistry/erkale/erkale-9999.ebuild | 70 +++++++++++++++++++++++++++++++++
 sci-chemistry/erkale/metadata.xml       | 18 +++++++++
 3 files changed, 98 insertions(+)

diff --git a/sci-chemistry/erkale/ChangeLog b/sci-chemistry/erkale/ChangeLog
new file mode 100644
index 0000000..5c4172f
--- /dev/null
+++ b/sci-chemistry/erkale/ChangeLog
@@ -0,0 +1,10 @@
+# ChangeLog for sci-chemistry/erkale
+# Copyright 1999-2014 Gentoo Foundation; Distributed under the GPL v2
+# $Header: $
+
+*erkale-9999 (16 Feb 2014)
+
+  16 Feb 2014; Reinis Danne <rei4dan@gmail.com> +erkale-9999.ebuild,
+  +metadata.xml:
+  Add live ebuild for ERKALE.
+

diff --git a/sci-chemistry/erkale/erkale-9999.ebuild b/sci-chemistry/erkale/erkale-9999.ebuild
new file mode 100644
index 0000000..1086e44
--- /dev/null
+++ b/sci-chemistry/erkale/erkale-9999.ebuild
@@ -0,0 +1,70 @@
+# Copyright 1999-2014 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: $
+
+EAPI=5
+
+inherit cmake-utils flag-o-matic multibuild subversion toolchain-funcs
+
+DESCRIPTION="Quantum chemistry program for atoms and molecules"
+HOMEPAGE="https://code.google.com/p/erkale/"
+ESVN_REPO_URI="https://erkale.googlecode.com/svn/trunk/"
+
+SLOT="0"
+LICENSE="GPL-2"
+KEYWORDS=""
+IUSE="openmp"
+
+RDEPEND="
+	sci-libs/gsl
+	sci-libs/hdf5
+	sci-libs/libint
+	>=sci-libs/libxc-2.0.0
+"
+DEPEND="${DEPEND}
+	>=sci-libs/armadillo-4[blas,lapack]
+	${RDEPEND}
+"
+
+MULTIBUILD_VARIANTS=( serial )
+use openmp && MULTIBUILD_VARIANTS+=( omp )
+
+src_prepare() {
+	append-cxxflags "-DARMA_DONT_USE_ATLAS -DARMA_DONT_USE_WRAPPER"
+	cmake-utils_src_prepare
+}
+
+src_configure() {
+	my_configure() {
+		local OMP=OFF && [[ ${MULTIBUILD_VARIANT} == "omp" ]] && OMP=ON
+		local basis="${EROOT}/usr/share/${PN}/basis"
+		local mycmakeargs=(
+			-DUSE_OPENMP=${OMP}
+			-DBUILD_SHARED_LIBS=ON
+			-DERKALE_SYSTEM_LIBRARY="${basis/\/\///}"
+			-DLAPACK_INCLUDE_DIRS="$($(tc-getPKG_CONFIG) lapack --cflags-only-I | sed 's/-I//')"
+		)
+		cmake-utils_src_configure
+	}
+	multibuild_foreach_variant my_configure
+}
+
+src_compile() {
+	multibuild_foreach_variant cmake-utils_src_compile
+}
+
+src_test() {
+	my_test() {
+		cd "${BUILD_DIR}/src/test"
+		local OMP="" && [[ ${MULTIBUILD_VARIANT} == "omp" ]] && OMP="_omp"
+		ERKALE_LIBRARY="${S}/basis" ./erkale_tests${OMP} || eerror "Tests failed!"
+	}
+	multibuild_foreach_variant my_test
+}
+
+src_install() {
+	insinto "/usr/share/${PN}"
+	doins -r "${S}/basis"
+
+	multibuild_foreach_variant cmake-utils_src_install
+}

diff --git a/sci-chemistry/erkale/metadata.xml b/sci-chemistry/erkale/metadata.xml
new file mode 100644
index 0000000..d7f4de8
--- /dev/null
+++ b/sci-chemistry/erkale/metadata.xml
@@ -0,0 +1,18 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
+<pkgmetadata>
+  <herd>sci-chemistry</herd>
+  <maintainer>
+    <email>rei4dan@gmail.com</email>
+  </maintainer>
+  <longdescription lang="en">
+    ERKALE is a quantum chemistry program used to solve the electronic
+    structure of atoms, molecules and molecular clusters. It was developed at
+    the University of Helsinki, and is currently developed at Aalto University.
+
+    The main use of ERKALE is the computation of x-ray properties, such as
+    ground-state electron momentum densities and Compton profiles, and core
+    (x-ray absorption and x-ray Raman scattering) and valence electron
+    excitation spectra of atoms and molecules.
+  </longdescription>
+</pkgmetadata>

[gentoo-commits] proj/sci:master commit in: sci-chemistry/erkale/

[Reinis Danne]

commit:     e156cf5b952ee4950678a75cb8948376287753ec
Author:     Reinis Danne <rei4dan <AT> gmail <DOT> com>
AuthorDate: Thu Jan  7 13:21:37 2016 +0000
Commit:     Reinis Danne <rei4dan <AT> gmail <DOT> com>
CommitDate: Thu Jan  7 13:21:37 2016 +0000
URL:        https://gitweb.gentoo.org/proj/sci.git/commit/?id=e156cf5b

sci-chemistry/erkale: Upstream moved to GitHub

 sci-chemistry/erkale/erkale-9999.ebuild | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/sci-chemistry/erkale/erkale-9999.ebuild b/sci-chemistry/erkale/erkale-9999.ebuild
index 8a42337..2b76123 100644
--- a/sci-chemistry/erkale/erkale-9999.ebuild
+++ b/sci-chemistry/erkale/erkale-9999.ebuild
@@ -1,14 +1,14 @@
-# Copyright 1999-2014 Gentoo Foundation
+# Copyright 1999-2016 Gentoo Foundation
 # Distributed under the terms of the GNU General Public License v2
 # $Id$
 
 EAPI=5
 
-inherit cmake-utils flag-o-matic multibuild subversion toolchain-funcs
+inherit cmake-utils flag-o-matic git-r3 multibuild toolchain-funcs
 
 DESCRIPTION="Quantum chemistry program for atoms and molecules"
 HOMEPAGE="https://code.google.com/p/erkale/"
-ESVN_REPO_URI="https://erkale.googlecode.com/svn/trunk/"
+EGIT_REPO_URI="https://github.com/susilehtola/erkale.git"
 
 SLOT="0"
 LICENSE="GPL-2"

[gentoo-commits] proj/sci:master commit in: sci-chemistry/erkale/

[Justin Lecher]

commit:     4c29e7ba00e91fcc5499aa853e8a4d4a33d221f6
Author:     Justin Lecher <jlec <AT> gentoo <DOT> org>
AuthorDate: Sat Jul  2 08:57:21 2016 +0000
Commit:     Justin Lecher <jlec <AT> gentoo <DOT> org>
CommitDate: Sat Jul  2 08:57:21 2016 +0000
URL:        https://gitweb.gentoo.org/proj/sci.git/commit/?id=4c29e7ba

sci-chemistry/erkale: Move use() call to local scope

Signed-off-by: Justin Lecher <jlec <AT> gentoo.org>

 sci-chemistry/erkale/erkale-9999.ebuild | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/sci-chemistry/erkale/erkale-9999.ebuild b/sci-chemistry/erkale/erkale-9999.ebuild
index 2b76123..999f191 100644
--- a/sci-chemistry/erkale/erkale-9999.ebuild
+++ b/sci-chemistry/erkale/erkale-9999.ebuild
@@ -2,7 +2,7 @@
 # Distributed under the terms of the GNU General Public License v2
 # $Id$
 
-EAPI=5
+EAPI=6
 
 inherit cmake-utils flag-o-matic git-r3 multibuild toolchain-funcs
 
@@ -27,9 +27,9 @@ DEPEND="${DEPEND}
 "
 
 MULTIBUILD_VARIANTS=( serial )
-use openmp && MULTIBUILD_VARIANTS+=( omp )
 
 src_prepare() {
+	use openmp && MULTIBUILD_VARIANTS+=( omp )
 	append-cxxflags "-DARMA_DONT_USE_ATLAS -DARMA_DONT_USE_WRAPPER"
 	cmake-utils_src_prepare
 }

[gentoo-commits] proj/sci:master commit in: sci-chemistry/erkale/

[Justin Lecher]

commit:     a614c35951580114d1b8835c1aa2f552db64ef07
Author:     Justin Lecher <jlec <AT> gentoo <DOT> org>
AuthorDate: Sun Jan 29 11:59:10 2017 +0000
Commit:     Justin Lecher <jlec <AT> gentoo <DOT> org>
CommitDate: Sun Jan 29 11:59:24 2017 +0000
URL:        https://gitweb.gentoo.org/proj/sci.git/commit/?id=a614c359

sci-chemistry/erkale: QA fixes

Add missing subslot operator
add missing virtual/pkgconfig

Package-Manager: Portage-2.3.3, Repoman-2.3.1
Signed-off-by: Justin Lecher <jlec <AT> gentoo.org>

 sci-chemistry/erkale/erkale-9999.ebuild | 7 ++++---
 1 file changed, 4 insertions(+), 3 deletions(-)

diff --git a/sci-chemistry/erkale/erkale-9999.ebuild b/sci-chemistry/erkale/erkale-9999.ebuild
index 999f191..ad3558d 100644
--- a/sci-chemistry/erkale/erkale-9999.ebuild
+++ b/sci-chemistry/erkale/erkale-9999.ebuild
@@ -1,4 +1,4 @@
-# Copyright 1999-2016 Gentoo Foundation
+# Copyright 1999-2017 Gentoo Foundation
 # Distributed under the terms of the GNU General Public License v2
 # $Id$
 
@@ -18,11 +18,12 @@ IUSE="openmp"
 RDEPEND="
 	sci-libs/gsl
 	sci-libs/hdf5
-	sci-libs/libint
+	sci-libs/libint:2
 	>=sci-libs/libxc-2.0.0
 "
-DEPEND="${DEPEND}
+DEPEND="
 	>=sci-libs/armadillo-4[blas,lapack]
+	virtual/pkgconfig
 	${RDEPEND}
 "
 

[gentoo-commits] proj/sci:master commit in: sci-chemistry/erkale/

[Andrew Ammerlaan]

commit:     054dad92a10a36f0f6b61893551952eb064bcd44
Author:     Andrew Ammerlaan <andrewammerlaan <AT> riseup <DOT> net>
AuthorDate: Wed Jan 20 08:46:18 2021 +0000
Commit:     Andrew Ammerlaan <andrewammerlaan <AT> riseup <DOT> net>
CommitDate: Wed Jan 20 08:46:18 2021 +0000
URL:        https://gitweb.gentoo.org/proj/sci.git/commit/?id=054dad92

sci-chemistry/erkale: update homepage

Package-Manager: Portage-3.0.13, Repoman-3.0.2
Signed-off-by: Andrew Ammerlaan <andrewammerlaan <AT> riseup.net>

 sci-chemistry/erkale/erkale-9999.ebuild | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/sci-chemistry/erkale/erkale-9999.ebuild b/sci-chemistry/erkale/erkale-9999.ebuild
index 50fb53d02..1d4d4c334 100644
--- a/sci-chemistry/erkale/erkale-9999.ebuild
+++ b/sci-chemistry/erkale/erkale-9999.ebuild
@@ -1,4 +1,4 @@
-# Copyright 1999-2017 Gentoo Foundation
+# Copyright 1999-2021 Gentoo Authors
 # Distributed under the terms of the GNU General Public License v2
 
 EAPI=6
@@ -6,7 +6,7 @@ EAPI=6
 inherit cmake-utils flag-o-matic git-r3 multibuild toolchain-funcs
 
 DESCRIPTION="Quantum chemistry program for atoms and molecules"
-HOMEPAGE="https://code.google.com/p/erkale/"
+HOMEPAGE="https://github.com/susilehtola/erkale"
 EGIT_REPO_URI="https://github.com/susilehtola/erkale.git"
 
 SLOT="0"

[gentoo-commits] proj/sci:master commit in: sci-chemistry/erkale/

[Andrew Ammerlaan]

commit:     fb9356bf7ec6fa8bdf01da289b9f0775615b3b6d
Author:     Andrew Ammerlaan <andrewammerlaan <AT> riseup <DOT> net>
AuthorDate: Thu Jan 28 14:54:03 2021 +0000
Commit:     Andrew Ammerlaan <andrewammerlaan <AT> riseup <DOT> net>
CommitDate: Thu Jan 28 14:56:43 2021 +0000
URL:        https://gitweb.gentoo.org/proj/sci.git/commit/?id=fb9356bf

sci-chemistry/erkale: EAPI bump, camke-utils --> cmake

Package-Manager: Portage-3.0.14, Repoman-3.0.2
Signed-off-by: Andrew Ammerlaan <andrewammerlaan <AT> riseup.net>

 sci-chemistry/erkale/erkale-9999.ebuild | 17 ++++++++++-------
 1 file changed, 10 insertions(+), 7 deletions(-)

diff --git a/sci-chemistry/erkale/erkale-9999.ebuild b/sci-chemistry/erkale/erkale-9999.ebuild
index 1d4d4c334..11c7b05c6 100644
--- a/sci-chemistry/erkale/erkale-9999.ebuild
+++ b/sci-chemistry/erkale/erkale-9999.ebuild
@@ -1,9 +1,9 @@
 # Copyright 1999-2021 Gentoo Authors
 # Distributed under the terms of the GNU General Public License v2
 
-EAPI=6
+EAPI=7
 
-inherit cmake-utils flag-o-matic git-r3 multibuild toolchain-funcs
+inherit cmake flag-o-matic git-r3 multibuild toolchain-funcs
 
 DESCRIPTION="Quantum chemistry program for atoms and molecules"
 HOMEPAGE="https://github.com/susilehtola/erkale"
@@ -22,16 +22,19 @@ RDEPEND="
 "
 DEPEND="
 	>=sci-libs/armadillo-4[blas,lapack]
-	virtual/pkgconfig
 	${RDEPEND}
 "
+BDEPEND="virtual/pkgconfig"
 
 MULTIBUILD_VARIANTS=( serial )
 
 src_prepare() {
 	use openmp && MULTIBUILD_VARIANTS+=( omp )
 	append-cxxflags "-DARMA_DONT_USE_ATLAS -DARMA_DONT_USE_WRAPPER"
-	cmake-utils_src_prepare
+	cmake_src_prepare
+	# libint has renamed things
+	find -type f -name "*.h" -exec sed -i -e 's/#include <libint\/libint.h>/#include <libint2.h>/g' {} + || die
+	find -type f -name "*.h" -exec sed -i -e 's/#include <libderiv\/libderiv.h>/#include <libint2\/deriv_iter.h>/g' {} + || die
 }
 
 src_configure() {
@@ -44,13 +47,13 @@ src_configure() {
 			-DERKALE_SYSTEM_LIBRARY="${basis/\/\///}"
 			-DLAPACK_INCLUDE_DIRS="$($(tc-getPKG_CONFIG) lapack --cflags-only-I | sed 's/-I//')"
 		)
-		cmake-utils_src_configure
+		cmake_src_configure
 	}
 	multibuild_foreach_variant my_configure
 }
 
 src_compile() {
-	multibuild_foreach_variant cmake-utils_src_compile
+	multibuild_foreach_variant cmake_src_compile
 }
 
 src_test() {
@@ -66,5 +69,5 @@ src_install() {
 	insinto "/usr/share/${PN}"
 	doins -r "${S}/basis"
 
-	multibuild_foreach_variant cmake-utils_src_install
+	multibuild_foreach_variant cmake_src_install
 }

[gentoo-commits] proj/sci:master commit in: sci-chemistry/erkale/

[Andrew Ammerlaan]

commit:     0adce7872ec19f1a6a7ec394431e8956cefdc89a
Author:     Andrew Ammerlaan <andrewammerlaan <AT> gentoo <DOT> org>
AuthorDate: Tue Jan 25 19:15:37 2022 +0000
Commit:     Andrew Ammerlaan <andrewammerlaan <AT> gentoo <DOT> org>
CommitDate: Tue Jan 25 19:15:37 2022 +0000
URL:        https://gitweb.gentoo.org/proj/sci.git/commit/?id=0adce787

sci-chemistry/erkale: bump to snapshot

Package-Manager: Portage-3.0.30, Repoman-3.0.3
Signed-off-by: Andrew Ammerlaan <andrewammerlaan <AT> gentoo.org>

 .../{erkale-9999.ebuild => erkale-0_p20220106.ebuild}     | 15 +++++++++------
 1 file changed, 9 insertions(+), 6 deletions(-)

diff --git a/sci-chemistry/erkale/erkale-9999.ebuild b/sci-chemistry/erkale/erkale-0_p20220106.ebuild
similarity index 83%
rename from sci-chemistry/erkale/erkale-9999.ebuild
rename to sci-chemistry/erkale/erkale-0_p20220106.ebuild
index 11c7b05c6..1ed7ab033 100644
--- a/sci-chemistry/erkale/erkale-9999.ebuild
+++ b/sci-chemistry/erkale/erkale-0_p20220106.ebuild
@@ -1,17 +1,20 @@
-# Copyright 1999-2021 Gentoo Authors
+# Copyright 1999-2022 Gentoo Authors
 # Distributed under the terms of the GNU General Public License v2
 
-EAPI=7
+EAPI=8
 
-inherit cmake flag-o-matic git-r3 multibuild toolchain-funcs
+inherit cmake flag-o-matic multibuild toolchain-funcs
+
+COMMIT="bfb9d499a45e1da78b32a9fd52a06fd0dafc52f8"
 
 DESCRIPTION="Quantum chemistry program for atoms and molecules"
 HOMEPAGE="https://github.com/susilehtola/erkale"
-EGIT_REPO_URI="https://github.com/susilehtola/erkale.git"
+SRC_URI="https://github.com/susilehtola/${PN}/archive/${COMMIT}.tar.gz -> ${P}.tar.gz"
+S="${WORKDIR}/${PN}-${COMMIT}"
 
 SLOT="0"
 LICENSE="GPL-2"
-KEYWORDS=""
+KEYWORDS="~amd64"
 IUSE="openmp"
 
 RDEPEND="
@@ -40,7 +43,7 @@ src_prepare() {
 src_configure() {
 	my_configure() {
 		local OMP=OFF && [[ ${MULTIBUILD_VARIANT} == "omp" ]] && OMP=ON
-		local basis="${EROOT}/usr/share/${PN}/basis"
+		local basis="${EPREFIX}/usr/share/${PN}/basis"
 		local mycmakeargs=(
 			-DUSE_OPENMP=${OMP}
 			-DBUILD_SHARED_LIBS=ON