Versions
v9999 :: 0 :: gentoo
- Modified
- License
- Apache-2.0
- USE flags
- gromacs test
v2022.1 :: 0 :: gentoo
- Modified
- License
- Apache-2.0
- Keywords
- ~amd64 ~amd64-linux ~x86
- USE flags
- gromacs test
v2022 :: 0 :: gentoo
- Modified
- License
- Apache-2.0
- Keywords
- amd64 x86 ~amd64-linux
- USE flags
- gromacs test
USE flags
General
- gromacs
- Add support for gromacs file formats through sci-chemistry/gromacs
- test
- Enable dependencies and/or preparations necessary to run tests (usually controlled by FEATURES=test but can be toggled independently)
python_single_target
- python3_10
- Build for Python 3.10 only
- python3_9
- Build for Python 3.9 only
Dependencies
app-shells / bash : The standard GNU Bourne again shell
dev-cpp / eigen : C++ template library for linear algebra
dev-lang / perl : Larry Wall's Practical Extraction and Report Language
dev-lang / python : An interpreted, interactive, object-oriented programming language
dev-libs / boost : Boost Libraries for C++
dev-libs / expat : Stream-oriented XML parser library
sci-chemistry / gromacs : The ultimate molecular dynamics simulation package
sci-libs / fftw : Fast C library for the Discrete Fourier Transform
sci-libs / hdf5 : General purpose library and file format for storing scientific data
sci-libs / libint : Matrix elements (integrals) evaluation over Cartesian Gaussian functions
sci-libs / libxc : A library of exchange-correlation functionals for use in DFT
Runtime Dependencies
app-shells / bash : The standard GNU Bourne again shell
dev-cpp / eigen : C++ template library for linear algebra
dev-lang / perl : Larry Wall's Practical Extraction and Report Language
dev-lang / python : An interpreted, interactive, object-oriented programming language
dev-libs / boost : Boost Libraries for C++
dev-libs / expat : Stream-oriented XML parser library
sci-chemistry / gromacs : The ultimate molecular dynamics simulation package
sci-libs / fftw : Fast C library for the Discrete Fourier Transform
sci-libs / hdf5 : General purpose library and file format for storing scientific data
sci-libs / libint : Matrix elements (integrals) evaluation over Cartesian Gaussian functions
sci-libs / libxc : A library of exchange-correlation functionals for use in DFT
Bugs
- 897206
- sci-chemistry/votca: needs upgrade to Python 3.11 (PythonCompatUpdate)
Change logs
- Repository mirror & CI · gentoo
Merge updates from master - David Seifert · gentoo
*/*: remove py3.8 from PYTHON_COMPAT
Signed-off-by: David Seifert <soap@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - Christoph Junghans · gentoo
sci-chemistry/votca: version bump
Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Christoph Junghans <junghans@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - Agostino Sarubbo · gentoo
sci-chemistry/votca: x86 stable wrt bug #846386
Package-Manager: Portage-3.0.30, Repoman-3.0.3 RepoMan-Options: --include-arches="x86" Signed-off-by: Agostino Sarubbo <ago@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - Agostino Sarubbo · gentoo
sci-chemistry/votca: amd64 stable wrt bug #846386
Package-Manager: Portage-3.0.30, Repoman-3.0.3 RepoMan-Options: --include-arches="amd64" Signed-off-by: Agostino Sarubbo <ago@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - Christoph Junghans · gentoo
sci-chemistry/votca: fix python dep
Closes: https://bugs.gentoo.org/833818 Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Christoph Junghans <junghans@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - Christoph Junghans · gentoo
sci-chemistry/votca: fix deps
Bug: https://bugs.gentoo.org/833793 Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Christoph Junghans <junghans@gentoo.org> - Christoph Junghans · gentoo
sci-chemistry/votca: remove old
Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Christoph Junghans <junghans@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - Christoph Junghans · gentoo
sci-chemistry/votca: version bump
Package-Manager: Portage-3.0.28, Repoman-3.0.3 Signed-off-by: Christoph Junghans <junghans@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - Christoph Junghans · gentoo
sci-chemistry/votca: initial import
Package-Manager: Portage-3.0.28, Repoman-3.0.3 Signed-off-by: Christoph Junghans <junghans@gentoo.org>