sci-chemistry / gromacs

The ultimate molecular dynamics simulation package

Official package sites : http://www.gromacs.org/ ·

v9999 :: 0/9999 :: gentoo

Modified
License
LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )
USE flags
X blas cuda doc double-precision fftw gmxapi hwloc lapack lmfit mkl mpi offensive opencl openmp single-precision test threads tng

v2019.9999 :: 0/2019.9999 :: gentoo

Modified
License
LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )
USE flags
X blas cuda doc double-precision fftw gmxapi hwloc lapack lmfit mkl mpi offensive opencl openmp single-precision test threads tng

v2019.3 :: 0/2019.3 :: gentoo

Modified
License
LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )
Keywords
~amd64 ~amd64-linux ~arm ~x64-macos ~x86 ~x86-linux ~x86-macos
USE flags
X blas cuda doc double-precision fftw gmxapi hwloc lapack lmfit mkl mpi offensive opencl openmp single-precision test threads tng

v2019.2 :: 0/2019.2 :: gentoo

Modified
License
LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )
Keywords
amd64 x86 ~amd64-linux ~arm ~x64-macos ~x86-linux ~x86-macos
USE flags
X blas cuda doc double-precision fftw gmxapi hwloc lapack lmfit mkl mpi offensive opencl openmp single-precision test threads tng

v2018.9999 :: 0/2018.9999 :: gentoo

Modified
License
LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )
USE flags
X blas cuda doc double-precision fftw hwloc lapack mkl mpi offensive opencl openmp single-precision test threads tng

v2018.7 :: 0/2018.7 :: gentoo

Modified
License
LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )
Keywords
amd64 x86 ~amd64-linux ~arm ~x64-macos ~x86-linux ~x86-macos
USE flags
X blas cuda doc double-precision fftw hwloc lapack mkl mpi offensive opencl openmp single-precision test threads tng

v2018.3 :: 0/2018.3 :: gentoo

Modified
License
LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )
Keywords
amd64 arm x86 ~amd64-linux ~x64-macos ~x86-linux ~x86-macos
USE flags
X blas cuda doc double-precision fftw hwloc lapack mkl mpi offensive opencl openmp single-precision test threads tng

General

X
Add support for X11
blas
Add support for the virtual/blas numerical library
cuda
Enable cuda non-bonded kernels
doc
Add extra documentation (API, Javadoc, etc). It is recommended to enable per package instead of globally
double-precision
More precise calculations at the expense of speed
fftw
Use FFTW library for computing Fourier transforms
gmxapi
Add support for gmxapi library
hwloc
Enable HWLoc lib support
lapack
Add support for the virtual/lapack numerical library
lmfit
Use external sci-libs/lmfit
mkl
Use sci-libs/mkl for fft, blas, lapack routines
mpi
Add MPI (Message Passing Interface) layer to the apps that support it
offensive
Enable gromacs partly offensive quotes
opencl
Enable opencl non-bonded kernels
openmp
Build support for the OpenMP (support parallel computing), requires >=sys-devel/gcc-4.2 built with USE="openmp"
single-precision
Single precision version of gromacs (default)
test
Enable dependencies and/or preparations necessary to run tests (usually controlled by FEATURES=test but can be toggled independently)
threads
Add threads support for various packages. Usually pthreads
tng
Enable new trajectory format - tng

cpu_flags_x86

avx
Adds support for Advanced Vector Extensions instructions
avx2
Adds support for Advanced Vector Extensions 2 instructions
fma4
Use the Fused Multiply Add 4 instruction set
sse2
Use the SSE2 instruction set
sse4_1
Enable SSE4.1 instruction support

python_targets

python2_7
Build with Python 2.7

app-doc / doxygen : Documentation system for most programming languages

dev-python / sphinx : Python documentation generator

dev-texlive / texlive-latex : TeXLive LaTeX fundamental packages

dev-texlive / texlive-latexextra : TeXLive LaTeX additional packages

dev-util / cmake : Cross platform Make

dev-util / ninja : A small build system similar to make

dev-util / nvidia-cuda-toolkit : NVIDIA CUDA Toolkit (compiler and friends)

dev-vcs / git : stupid content tracker: distributed VCS designed for speed and efficiency

media-gfx / imagemagick : A collection of tools and libraries for many image formats

media-gfx / mscgen : A message sequence chart generator

sci-libs / fftw : Fast C library for the Discrete Fourier Transform

sci-libs / lmfit : library for Levenberg-Marquardt least-squares minimization and curve fitting

sci-libs / mkl : Intel(R) Math Kernel Library: linear algebra, fft, math functions

sys-apps / hwloc : displays the hardware topology in convenient formats

virtual / blas : Virtual for FORTRAN 77 BLAS implementation

virtual / lapack : Virtual for Linear Algebra Package FORTRAN 77 (LAPACK) implementation

virtual / mpi : Virtual for Message Passing Interface (MPI) v2.0 implementation

virtual / opencl : Virtual for OpenCL implementations

virtual / pkgconfig : Virtual for the pkg-config implementation

x11-libs / libICE : X.Org Inter-Client Exchange library

x11-libs / libSM : X.Org Session Management library

x11-libs / libX11 : X.Org X11 library

dev-util / nvidia-cuda-toolkit : NVIDIA CUDA Toolkit (compiler and friends)

sci-libs / fftw : Fast C library for the Discrete Fourier Transform

sci-libs / lmfit : library for Levenberg-Marquardt least-squares minimization and curve fitting

sci-libs / mkl : Intel(R) Math Kernel Library: linear algebra, fft, math functions

sys-apps / hwloc : displays the hardware topology in convenient formats

virtual / blas : Virtual for FORTRAN 77 BLAS implementation

virtual / lapack : Virtual for Linear Algebra Package FORTRAN 77 (LAPACK) implementation

virtual / mpi : Virtual for Message Passing Interface (MPI) v2.0 implementation

virtual / opencl : Virtual for OpenCL implementations

x11-libs / libICE : X.Org Inter-Client Exchange library

x11-libs / libSM : X.Org Session Management library

x11-libs / libX11 : X.Org X11 library

sci-chemistry / gmxapi : Gromacs API bindings

sci-chemistry / vmd : Visual Molecular Dynamics

sci-chemistry / votca-csg : Votca coarse-graining engine

687238
=sci-chemistry/gromacs-2018.7 fast stabilization
687240
=sci-chemistry/gromacs-2019.2 stabilization
687920
sci-chemistry/gromacs: allow to build with upstream default CFLAGS/CXXFLAGS
688074
sci-chemistry/gromacs-2019.3 : ninja: build stopped: subcommand failed.
Repository mirror & CI · gentoo
Merge updates from master
Alexey Shvetsov · gentoo
sci-chemistry/gromacs: Version bump
Package-Manager: Portage-2.3.67, Repoman-2.3.14 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
Repository mirror & CI · gentoo
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Alexey Shvetsov · gentoo
sci-chemistry/gromacs: Drop 2016.x versions
Package-Manager: Portage-2.3.67, Repoman-2.3.14 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
Repository mirror & CI · gentoo
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Mikle Kolyada · gentoo
sci-chemistry/gromacs: amd64 stable wrt bug #687240
Signed-off-by: Mikle Kolyada <zlogene@gentoo.org> Package-Manager: Portage-2.3.66, Repoman-2.3.11 RepoMan-Options: --include-arches="amd64"
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Agostino Sarubbo · gentoo
sci-chemistry/gromacs: x86 stable wrt bug #687238
Signed-off-by: Agostino Sarubbo <ago@gentoo.org> Package-Manager: Portage-2.3.66, Repoman-2.3.11 RepoMan-Options: --include-arches="x86"
Repository mirror & CI · gentoo
Merge updates from master
Agostino Sarubbo · gentoo
sci-chemistry/gromacs: amd64 stable wrt bug #687238
Signed-off-by: Agostino Sarubbo <ago@gentoo.org> Package-Manager: Portage-2.3.66, Repoman-2.3.11 RepoMan-Options: --include-arches="amd64"
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Merge updates from master
Thomas Deutschmann · gentoo
sci-chemistry/gromacs: x86 stable (bug #687240)
Package-Manager: Portage-2.3.67, Repoman-2.3.14 Signed-off-by: Thomas Deutschmann <whissi@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Alexey Shvetsov · gentoo
sci-chemistry/gromacs: http -> https for repo.or.cz
Closes: https://bugs.gentoo.org/682512 Package-Manager: Portage-2.3.67, Repoman-2.3.13 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
Alexey Shvetsov · gentoo
sci-chemistry/gromacs: Drop old
Package-Manager: Portage-2.3.67, Repoman-2.3.13 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Alexey Shvetsov · gentoo
sci-chemistry/gromacs: Version bump
Package-Manager: Portage-2.3.67, Repoman-2.3.13 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Alexey Shvetsov · gentoo
sci-chemistry/gromacs: Clean up old versions
Package-Manager: Portage-2.3.66, Repoman-2.3.12 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Alexey Shvetsov · gentoo
sci-chemistry/gromacs: New release
Package-Manager: Portage-2.3.62, Repoman-2.3.12 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
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Merge updates from master
Christoph Junghans · gentoo
sci-chemistry/gromacs: added v2018.6
Package-Manager: Portage-2.3.51, Repoman-2.3.11 Signed-off-by: Christoph Junghans <junghans@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Alexey Shvetsov · gentoo
sci-chemistry/gromacs: Version bump
Closes: https://bugs.gentoo.org/673350 Closes: https://bugs.gentoo.org/673340 Closes: https://bugs.gentoo.org/670846 Closes: https://bugs.gentoo.org/669460 Closes: https://bugs.gentoo.org/591952 Package-Manager: Portage-2.3.61, Repoman-2.3.12 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Alexey Shvetsov · gentoo
sci-chemistry/gromacs: Version bump
Package-Manager: Portage-2.3.57, Repoman-2.3.12 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
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Andreas Sturmlechner · gentoo
sci-chemistry/gromacs: Drop 2016.2
2016.5 is stable. Package-Manager: Portage-2.3.54, Repoman-2.3.12 Signed-off-by: Andreas Sturmlechner <asturm@gentoo.org>
Andreas Sturmlechner · gentoo
sci-chemistry/gromacs: Drop 5.1.3 and 5.1.9999
Never updated to latest available point release in Gentoo, 5.1.3 is from 2016. Package-Manager: Portage-2.3.54, Repoman-2.3.12 Signed-off-by: Andreas Sturmlechner <asturm@gentoo.org>
Andreas Sturmlechner · gentoo
sci-chemistry/gromacs: Drop 4.6.9999 and 5.0.{4,9999}
Declared unsupported upstream and never updated to latest point release in Gentoo. Closes: https://bugs.gentoo.org/674198 Package-Manager: Portage-2.3.54, Repoman-2.3.12 Signed-off-by: Andreas Sturmlechner <asturm@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Alexey Shvetsov · gentoo
sci-chemistry/gromacs: Version bump
Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org> Package-Manager: Portage-2.3.51, Repoman-2.3.11
Repository mirror & CI · gentoo
Merge updates from master
Alexey Shvetsov · gentoo
sci-chemistry/gromacs: Version bump
Package-Manager: Portage-2.3.52, Repoman-2.3.12 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
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Mikle Kolyada · gentoo
sci-chemistry/gromacs: arm stable wrt bug #669322
Signed-off-by: Mikle Kolyada <zlogene@gentoo.org> Package-Manager: Portage-2.3.51, Repoman-2.3.11
Repository mirror & CI · gentoo
Merge updates from master
Alexey Shvetsov · gentoo
sci-chemistry/gromacs: Version bump
Package-Manager: Portage-2.3.51, Repoman-2.3.12 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
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Merge updates from master
Andreas Sturmlechner · gentoo
sci-chemistry/gromacs: Drop duplicate KEYWORDS line
Signed-off-by: Andreas Sturmlechner <asturm@gentoo.org> Package-Manager: Portage-2.3.51, Repoman-2.3.11
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Mikle Kolyada · gentoo
sci-chemistry/gromacs: amd64 stable wrt bug #669322
Signed-off-by: Mikle Kolyada <zlogene@gentoo.org> Package-Manager: Portage-2.3.49, Repoman-2.3.11
Repository mirror & CI · gentoo
Merge updates from master
Thomas Deutschmann · gentoo
sci-chemistry/gromacs: x86 stable (bug #669322)
Package-Manager: Portage-2.3.51, Repoman-2.3.11 Signed-off-by: Thomas Deutschmann <whissi@gentoo.org>
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Christoph Junghans · gentoo
sci-chemistry/gromacs: fix python dep
Package-Manager: Portage-2.3.49, Repoman-2.3.11 Signed-off-by: Christoph Junghans <junghans@gentoo.org>
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Merge updates from master
Alexey Shvetsov · gentoo
sci-chemistry/gromacs: New beta version
Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org> Package-Manager: Portage-2.3.51, Repoman-2.3.11
Repository mirror & CI · gentoo
Merge updates from master
Alexey Shvetsov · gentoo
sci-chemistry/gromacs: Drop ~alpha ~ppc64 and ~sparc
Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org> Package-Manager: Portage-2.3.49, Repoman-2.3.11
Alexey Shvetsov · gentoo
sci-chemistry/gromacs: Fix deps. Drop unneded
Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org> Package-Manager: Portage-2.3.49, Repoman-2.3.11
Repository mirror & CI · gentoo
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Alexey Shvetsov · gentoo
sci-chemistry/gromacs: Version bump
Package-Manager: Portage-2.3.47, Repoman-2.3.10
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Christoph Junghans · gentoo
sci-chemistry/gromacs: fix cmake options
Closes: https://bugs.gentoo.org/659154 Package-Manager: Portage-2.3.40, Repoman-2.3.9
Repository mirror & CI · gentoo
Merge updates from master
Alexey Shvetsov · gentoo
sci-chemistry/gromacs: Version bump
Package-Manager: Portage-2.3.40, Repoman-2.3.9
Repository mirror & CI · gentoo
Merge updates from master
Alexey Shvetsov · gentoo
sci-chemistry/gromacs: Bump =)
Package-Manager: Portage-2.3.19, Repoman-2.3.6
Alexey Shvetsov · gentoo
sci-chemistry/gromacs: add new version
Package-Manager: Portage-2.3.19, Repoman-2.3.6
Christoph Junghans · gentoo
sci-chemistry/gromacs: version bump
Package-Manager: Portage-2.3.13, Repoman-2.3.3
Christoph Junghans · gentoo
sci-chemistry/gromacs: version bump
Package-Manager: Portage-2.3.13, Repoman-2.3.3
Alexey Shvetsov · gentoo
sci-chemistry/gromacs: Version bump
Package-Manager: Portage-2.3.13, Repoman-2.3.4
Alexey Shvetsov · gentoo
sci-chemistry/gromacs: Add opencl support and 2018_beta1
Package-Manager: Portage-2.3.16, Repoman-2.3.6
Christoph Junghans · gentoo
sci-chemistry/gromacs: version bump
Package-Manager: Portage-2.3.6, Repoman-2.3.1
David Hicks · gentoo
sci-chemistry/gromacs: use HTTPS for GitHub and doc links
Package-Manager: Portage-2.3.6, Repoman-2.3.3
Christoph Junghans · gentoo
sci-chemistry/gromacs: version bump
Package-Manager: Portage-2.3.3, Repoman-2.3.1
Agostino Sarubbo · gentoo
sci-chemistry/gromacs: x86 stable wrt bug #589032
Package-Manager: portage-2.3.3 RepoMan-Options: --include-arches="x86" Signed-off-by: Agostino Sarubbo <ago@gentoo.org>
Robin H. Johnson · gentoo
Drop $Id$ per council decision in bug #611234.
Signed-off-by: Robin H. Johnson <robbat2@gentoo.org>
Michael Weber · gentoo
sci-chemistry/gromacs: arm stable (bug 589032).
Package-Manager: Portage-2.3.3, Repoman-2.3.1
Agostino Sarubbo · gentoo
sci-chemistry/gromacs: amd64 stable wrt bug #589032
Package-Manager: portage-2.3.3 RepoMan-Options: --include-arches="amd64" Signed-off-by: Agostino Sarubbo <ago@gentoo.org>
Christoph Junghans · gentoo
sci-chemistry/gromacs: version bump
Package-Manager: Portage-2.3.3, Repoman-2.3.1
T. Malfatti · gentoo
media-libs/portaudio: Version bump
Christoph Junghans · gentoo
sci-chemistry/gromacs: version bump
Package-Manager: portage-2.3.0
Christoph Junghans · gentoo
sci-chemistry/gromacs: fix build with mkl (bug #592786)
Package-Manager: portage-2.2.28
Christoph Junghans · gentoo
sci-chemistry/gromacs: add missing test dep
Package-Manager: portage-2.2.28
Christoph Junghans · gentoo
sci-chemistry/gromacs: fix sandbox issue (bug #591952)
Package-Manager: portage-2.2.28
Christoph Junghans · gentoo
sci-chemistry/gromacs: remove old
Package-Manager: portage-2.2.28
Christoph Junghans · gentoo
sci-chemistry/gromacs: re-enable testing (bug #591174)
Package-Manager: portage-2.2.28
Alexey Shvetsov · gentoo
sci-chemistry/gromacs: add release 2016
Package-Manager: portage-2.3.0
Alexey Shvetsov · gentoo
sci-chemistry/gromacs: Version bump
Package-Manager: portage-2.3.0
Christoph Junghans · gentoo
sci-chemistry/gromacs: update live ebuild
Package-Manager: portage-2.2.28
Christoph Junghans · gentoo
sci-chemistry/gromacs: import live builds from sci overlay
Package-Manager: portage-2.2.28
Christoph Junghans · gentoo
sci-chemistry/gromacs: sync with sci overlay (bug #588648)
Package-Manager: portage-2.2.28
Alexey Shvetsov · gentoo
sci-chemistry/gromacs: Clean up old version
Package-Manager: portage-2.3.0
Alexey Shvetsov · gentoo
sci-chemistry/gromacs: Version bump
Package-Manager: portage-2.3.0
Alexey Shvetsov · gentoo
sci-chemistry/gromacs: Version bump! =D
Package-Manager: portage-2.2.24
Alexey Shvetsov · gentoo
sci-chemistry/gromacs: Version bump
Package-Manager: portage-2.2.23
Christoph Junghans · gentoo
sci-chemistry/gromacs: version bump
Package-Manager: portage-2.2.20.1
Robin H. Johnson · gentoo
proj/gentoo: Initial commit
This commit represents a new era for Gentoo: Storing the gentoo-x86 tree in Git, as converted from CVS. This commit is the start of the NEW history. Any historical data is intended to be grafted onto this point. Creation process: 1. Take final CVS checkout snapshot 2. Remove ALL ChangeLog* files 3. Transform all Manifests to thin 4. Remove empty Manifests 5. Convert all stale $Header$/$Id$ CVS keywords to non-expanded Git $Id$ 5.1. Do not touch files with -kb/-ko keyword flags. Signed-off-by: Robin H. Johnson <robbat2@gentoo.org> X-Thanks: Alec Warner <antarus@gentoo.org> - did the GSoC 2006 migration tests X-Thanks: Robin H. Johnson <robbat2@gentoo.org> - infra guy, herding this project X-Thanks: Nguyen Thai Ngoc Duy <pclouds@gentoo.org> - Former Gentoo developer, wrote Git features for the migration X-Thanks: Brian Harring <ferringb@gentoo.org> - wrote much python to improve cvs2svn X-Thanks: Rich Freeman <rich0@gentoo.org> - validation scripts X-Thanks: Patrick Lauer <patrick@gentoo.org> - Gentoo dev, running new 2014 work in migration X-Thanks: Michał Górny <mgorny@gentoo.org> - scripts, QA, nagging X-Thanks: All of other Gentoo developers - many ideas and lots of paint on the bikeshed