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| author |   Christoph Junghans <junghans@gentoo.org> | 2022-12-23 09:43:42 -0700 |
|---|---|---|
| committer | Christoph Junghans <junghans@gentoo.org> | 2022-12-23 09:43:42 -0700 |
| commit | f71992f304dd2dc178bd633057ff5481212cf8ee (patch) | |
| tree | 29be647cd75585145e9ba66e86b7a742e1380194 /sci-chemistry | |
| parent | package.mask: Unmask sci-chemistry/votca again (diff) | |
| download | gentoo-f71992f304dd2dc178bd633057ff5481212cf8ee.tar.gz gentoo-f71992f304dd2dc178bd633057ff5481212cf8ee.tar.bz2 gentoo-f71992f304dd2dc178bd633057ff5481212cf8ee.zip | |
sci-chemistry/votca: version bump
Package-Manager: Portage-3.0.30, Repoman-3.0.3
Signed-off-by: Christoph Junghans <junghans@gentoo.org>
Diffstat (limited to 'sci-chemistry')
| -rw-r--r-- | sci-chemistry/votca/Manifest | 1 | ||||
| -rw-r--r-- | sci-chemistry/votca/votca-2022.1.ebuild | 80 |
2 files changed, 81 insertions, 0 deletions
diff --git a/sci-chemistry/votca/Manifest b/sci-chemistry/votca/Manifest index 84be7c9f6881..a1f13dfe694f 100644 --- a/sci-chemistry/votca/Manifest +++ b/sci-chemistry/votca/Manifest @@ -1 +1,2 @@ +DIST votca-2022.1.tar.gz 61692029 BLAKE2B c58023098f596d7c6f301e94883df3e442761b8c1009823ef5a07e788fabb2a0fa572326e0d614f8102104ef5dcec89505da1c911bb703126c123d2a25a2031e SHA512 dda5cbf1835440abd1b0b511275e10e5facfa9f133062ae082cca4f5654e4af0be0b574b87c70004c0d07920519927bac5620b89ce073de9985bdf792f0dd21a DIST votca-2022.tar.gz 61688862 BLAKE2B a6a8d1c34e2cd992d032730b2669c9ac5489b988fc334f730eaf1a40b275cc2fad8b24f03419510fe9fee7b0ad0bedf43f9b22b44ca1ae0178b16c9b255da53c SHA512 ea5b7405872a2c0c8d6b4b86148a605b5e83207f1953f0b7393dabbb106ac785c50b45462f6271fbfad04c0246704a92199943acc65eb30d7f1a0a6d6ee4ab83 diff --git a/sci-chemistry/votca/votca-2022.1.ebuild b/sci-chemistry/votca/votca-2022.1.ebuild new file mode 100644 index 000000000000..0962e065f91d --- /dev/null +++ b/sci-chemistry/votca/votca-2022.1.ebuild @@ -0,0 +1,80 @@ +# Copyright 1999-2022 Gentoo Authors +# Distributed under the terms of the GNU General Public License v2 + +EAPI=7 +PYTHON_COMPAT=( python3_{8..10} ) + +inherit bash-completion-r1 cmake python-single-r1 + +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-${MY_PV}" +fi + +DESCRIPTION="Versatile Object-oriented Toolkit for Coarse-graining Applications" +HOMEPAGE="https://www.votca.org/" + +LICENSE="Apache-2.0" +SLOT="0" +IUSE="+gromacs test" +REQUIRED_USE="${PYTHON_REQUIRED_USE}" +RESTRICT="!test? ( test )" + +RDEPEND=" + !sci-libs/votca-tools + !sci-chemistry/votca-csg + !sci-chemistry/votca-xtp + ${PYTHON_DEPS} + app-shells/bash:* + >=dev-cpp/eigen-3.3 + dev-libs/boost:= + dev-libs/expat + sci-libs/fftw:3.0= + dev-lang/perl + gromacs? ( sci-chemistry/gromacs:=[gmxapi-legacy(+)] ) + sci-libs/hdf5[cxx] + sci-libs/libxc + sci-libs/libint:2 +" +DEPEND="${RDEPEND}" +BDEPEND="virtual/pkgconfig" + +DOCS=( README.rst NOTICE.rst CHANGELOG.rst ) + +src_prepare() { + # espressopp was removed from gentoo + rm -r ./csg-tutorials/spce/ibi_espressopp || die + python_fix_shebang . + cmake_src_prepare +} + +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 +} |