sci-chemistry/votca: initial import

Package-Manager: Portage-3.0.28, Repoman-3.0.3
Signed-off-by: Christoph Junghans <junghans@gentoo.org>

4 files changed, 159 insertions, 0 deletions

diff --git a/sci-chemistry/votca/Manifest b/sci-chemistry/votca/Manifest
new file mode 100644
index 000000000000..655f50c45cdc
--- /dev/null
+++ b/sci-chemistry/votca/Manifest
@@ -0,0 +1 @@
+DIST votca-2022_rc2.tar.gz 61692061 BLAKE2B 9fdf016267ff6657bfbbd51c79c2c38cb7064635d26e80b905eeeb8326ca1780f7a9c711802491f3ec7a216dbd53b86fe08da2c969a6a10db110168a02ac0d0f SHA512 3bfd108df7499c21ad290955672ab042b9a11b7a868f0eb49fdbd94365e35ed7ffc8b8b44c9b7dd74b7504b8fd30cc6bacfed443068f2bb3702e272aad26c961
diff --git a/sci-chemistry/votca/metadata.xml b/sci-chemistry/votca/metadata.xml
new file mode 100644
index 000000000000..137114c8f259
--- /dev/null
+++ b/sci-chemistry/votca/metadata.xml
@@ -0,0 +1,18 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<!DOCTYPE pkgmetadata SYSTEM "https://www.gentoo.org/dtd/metadata.dtd">
+<pkgmetadata>
+	<maintainer type="person">
+		<email>junghans@gentoo.org</email>
+		<name>Christoph Junghans</name>
+	</maintainer>
+	<maintainer type="project">
+		<email>sci-chemistry@gentoo.org</email>
+		<name>Gentoo Chemistry Project</name>
+	</maintainer>
+	<use>
+		<flag name="gromacs">Add support for gromacs file formats through <pkg>sci-chemistry/gromacs</pkg></flag>
+	</use>
+	<upstream>
+		<remote-id type="github">votca/votca</remote-id>
+	</upstream>
+</pkgmetadata>
diff --git a/sci-chemistry/votca/votca-2022_rc2.ebuild b/sci-chemistry/votca/votca-2022_rc2.ebuild
new file mode 100644
index 000000000000..6a1ae090460b
--- /dev/null
+++ b/sci-chemistry/votca/votca-2022_rc2.ebuild
@@ -0,0 +1,70 @@
+# Copyright 1999-2021 Gentoo Authors
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=7
+
+inherit bash-completion-r1 cmake
+
+if [[ ${PV} == *9999 ]]; then
+	inherit git-r3
+	EGIT_REPO_URI="https://github.com/votca/votca.git"
+else
+	if [[ ${PV} = *_rc[1-9] ]]; then
+		MY_PV="${PV%%_rc*}-rc.${PV##*_rc}"
+	else
+		MY_PV="${PV}"
+	fi
+	SRC_URI="https://github.com/votca/votca/archive/v${MY_PV}.tar.gz -> ${P}.tar.gz"
+	KEYWORDS="~amd64 ~x86 ~amd64-linux"
+	S="${WORKDIR}/votca-${MY_PV}"
+fi
+
+DESCRIPTION="Versatile Object-oriented Toolkit for Coarse-graining Applications"
+HOMEPAGE="https://www.votca.org/"
+
+LICENSE="Apache-2.0"
+SLOT="0"
+IUSE="+gromacs test"
+RESTRICT="!test? ( test )"
+
+RDEPEND="
+	!sci-libs/votca-tools
+	!sci-chemistry/votca-csg
+	!sci-chemistry/votca-xtp
+	app-shells/bash:*
+	>=dev-cpp/eigen-3.3
+	dev-libs/boost:=
+	dev-libs/expat
+	sci-libs/fftw:3.0=
+	dev-lang/perl
+	gromacs? ( sci-chemistry/gromacs:= )
+	sci-libs/hdf5[cxx]
+	sci-libs/libxc
+	sci-libs/libint:2
+"
+DEPEND="${RDEPEND}"
+BDEPEND="virtual/pkgconfig"
+
+DOCS=( README.rst NOTICE.rst CHANGELOG.rst )
+
+src_configure() {
+	local mycmakeargs=(
+		-DENABLE_TESTING=$(usex test)
+		-DCMAKE_DISABLE_FIND_PACKAGE_GROMACS=$(usex !gromacs)
+		-DBUILD_CSGAPPS=ON
+		-DINSTALL_RC_FILES=OFF
+		-DCMAKE_DISABLE_FIND_PACKAGE_MKL=ON
+	)
+	cmake_src_configure
+}
+
+pkg_postinst() {
+	einfo
+	einfo "Please read and cite:"
+	einfo "VOTCA-XTP, J. Chem. Theo. Comp. 14, 6353 (2018)"
+	einfo "https://doi.org/10.1021/acs.jctc.8b00617"
+	einfo
+	einfo "VOTCA, J. Chem. Theory Comput. 5, 3211 (2009). "
+	einfo "https://dx.doi.org/10.1021/ct900369w"
+	einfo
+}
diff --git a/sci-chemistry/votca/votca-9999.ebuild b/sci-chemistry/votca/votca-9999.ebuild
new file mode 100644
index 000000000000..6a1ae090460b
--- /dev/null
+++ b/sci-chemistry/votca/votca-9999.ebuild
@@ -0,0 +1,70 @@
+# Copyright 1999-2021 Gentoo Authors
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=7
+
+inherit bash-completion-r1 cmake
+
+if [[ ${PV} == *9999 ]]; then
+	inherit git-r3
+	EGIT_REPO_URI="https://github.com/votca/votca.git"
+else
+	if [[ ${PV} = *_rc[1-9] ]]; then
+		MY_PV="${PV%%_rc*}-rc.${PV##*_rc}"
+	else
+		MY_PV="${PV}"
+	fi
+	SRC_URI="https://github.com/votca/votca/archive/v${MY_PV}.tar.gz -> ${P}.tar.gz"
+	KEYWORDS="~amd64 ~x86 ~amd64-linux"
+	S="${WORKDIR}/votca-${MY_PV}"
+fi
+
+DESCRIPTION="Versatile Object-oriented Toolkit for Coarse-graining Applications"
+HOMEPAGE="https://www.votca.org/"
+
+LICENSE="Apache-2.0"
+SLOT="0"
+IUSE="+gromacs test"
+RESTRICT="!test? ( test )"
+
+RDEPEND="
+	!sci-libs/votca-tools
+	!sci-chemistry/votca-csg
+	!sci-chemistry/votca-xtp
+	app-shells/bash:*
+	>=dev-cpp/eigen-3.3
+	dev-libs/boost:=
+	dev-libs/expat
+	sci-libs/fftw:3.0=
+	dev-lang/perl
+	gromacs? ( sci-chemistry/gromacs:= )
+	sci-libs/hdf5[cxx]
+	sci-libs/libxc
+	sci-libs/libint:2
+"
+DEPEND="${RDEPEND}"
+BDEPEND="virtual/pkgconfig"
+
+DOCS=( README.rst NOTICE.rst CHANGELOG.rst )
+
+src_configure() {
+	local mycmakeargs=(
+		-DENABLE_TESTING=$(usex test)
+		-DCMAKE_DISABLE_FIND_PACKAGE_GROMACS=$(usex !gromacs)
+		-DBUILD_CSGAPPS=ON
+		-DINSTALL_RC_FILES=OFF
+		-DCMAKE_DISABLE_FIND_PACKAGE_MKL=ON
+	)
+	cmake_src_configure
+}
+
+pkg_postinst() {
+	einfo
+	einfo "Please read and cite:"
+	einfo "VOTCA-XTP, J. Chem. Theo. Comp. 14, 6353 (2018)"
+	einfo "https://doi.org/10.1021/acs.jctc.8b00617"
+	einfo
+	einfo "VOTCA, J. Chem. Theory Comput. 5, 3211 (2009). "
+	einfo "https://dx.doi.org/10.1021/ct900369w"
+	einfo
+}