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sci-chemistry/gromacs

The ultimate molecular dynamics simulation package

Screenshots

  • gromacs-9999
    X blas cuda +doc -double-precision +fftw +hwloc lapack mkl mpi +offensive openmp +single-precision test +threads +tng cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: gentoo (layman)
  • gromacs-9999
    X blas boost cuda +doc -double-precision +fftw lapack mkl mpi +offensive openmp python +single-precision test +threads +tng cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2 python_targets_python3_3 python_targets_python3_4 python_targets_python3_5 python_single_target_python3_3 python_single_target_python3_4 python_single_target_python3_5

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: alexxy (layman)
  • gromacs-2016.9999
    X blas cuda +doc -double-precision +fftw +hwloc lapack mkl mpi +offensive openmp +single-precision test +threads +tng cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: gentoo (layman)
  • gromacs-2016
    ~alpha ~amd64 ~arm ~ppc64 ~sparc ~x86 ~amd64-linux ~x86-linux ~x64-macos ~x86-macos
    X blas cuda +doc -double-precision +fftw +hwloc lapack mkl mpi +offensive openmp +single-precision test +threads +tng cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: gentoo (layman)
  • gromacs-5.1.9999
    X blas boost cuda +doc -double-precision +fftw lapack mkl mpi +offensive openmp +single-precision test +threads +tng cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: gentoo (layman)
  • gromacs-5.1.3
    ~alpha ~amd64 ~arm ~ppc64 ~sparc ~x86 ~amd64-linux ~x86-linux ~x64-macos ~x86-macos
    X blas boost cuda +doc -double-precision +fftw lapack mkl mpi +offensive openmp +single-precision test +threads +tng cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: gentoo (layman)
  • gromacs-5.0.9999
    X blas boost cuda +doc -double-precision +fftw lapack +make-symlinks mkl mpi +offensive openmp +single-precision test +threads +tng cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: gentoo (layman)
  • gromacs-5.0.4
    ~alpha amd64 arm ppc64 ~sparc x86 ~amd64-linux ~x86-linux ~x64-macos ~x86-macos
    X blas boost cuda +doc -double-precision +fftw lapack +make-symlinks mkl mpi +offensive openmp +single-precision test +threads +tng cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: gentoo (layman)
  • gromacs-4.6.9999
    X blas cuda doc -double-precision +fftw gsl lapack mkl mpi +offensive openmp +single-precision test +threads zsh-completion cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: gentoo (layman)

ChangeLog

# ChangeLog for sci-chemistry/gromacs
# Copyright 1999-2016 Gentoo Foundation; Distributed under the GPL v2
# (auto-generated from git log)

*gromacs-5.0.6 (09 Aug 2015)
*gromacs-5.0.5 (09 Aug 2015)
*gromacs-5.0.4-r1 (09 Aug 2015)
*gromacs-5.0.4 (09 Aug 2015)

09 Aug 2015; Robin H. Johnson <robbat2@gentoo.org> +gromacs-5.0.4.ebuild,
+gromacs-5.0.4-r1.ebuild, +gromacs-5.0.5.ebuild, +gromacs-5.0.6.ebuild,
+metadata.xml:
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

*gromacs-5.1 (20 Aug 2015)

20 Aug 2015; Christoph Junghans <ottxor@gentoo.org> +gromacs-5.1.ebuild:
version bump

Package-Manager: portage-2.2.20.1

24 Aug 2015; Justin Lecher <jlec@gentoo.org> metadata.xml:
Use https by default

Convert all URLs for sites supporting encrypted connections from http to
https

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

24 Aug 2015; Mike Gilbert <floppym@gentoo.org> metadata.xml:
Revert DOCTYPE SYSTEM https changes in metadata.xml

repoman does not yet accept the https version.
This partially reverts eaaface92ee81f30a6ac66fe7acbcc42c00dc450.

Bug: https://bugs.gentoo.org/552720

*gromacs-5.0.7 (14 Oct 2015)

14 Oct 2015; Alexey Shvetsov <alexxy@gentoo.org> +gromacs-5.0.7.ebuild:
Version bump

Package-Manager: portage-2.2.23

*gromacs-5.1.1 (09 Nov 2015)

09 Nov 2015; Alexey Shvetsov <alexxy@gentoo.org> +gromacs-5.1.1.ebuild:
Version bump! =D

Package-Manager: portage-2.2.24

24 Jan 2016; Michał Górny <mgorny@gentoo.org> metadata.xml:
Replace all herds with appropriate projects (GLEP 67)

Replace all uses of herd with appropriate project maintainers, or no
maintainers in case of herds requested to be disbanded.

24 Jan 2016; Michał Górny <mgorny@gentoo.org> metadata.xml:
Set appropriate maintainer types in metadata.xml (GLEP 67)

*gromacs-5.1.2 (11 Jul 2016)

11 Jul 2016; Alexey Shvetsov <alexxy@gentoo.org> +gromacs-5.1.2.ebuild:
Version bump

Package-Manager: portage-2.3.0

11 Jul 2016; Alexey Shvetsov <alexxy@gentoo.org> -gromacs-5.0.4-r1.ebuild,
-gromacs-5.0.5.ebuild, -gromacs-5.0.6.ebuild, -gromacs-5.1.ebuild,
-gromacs-5.1.1.ebuild:
Clean up old version

Package-Manager: portage-2.3.0

11 Jul 2016; Alexey Shvetsov <alexxy@gentoo.org> metadata.xml:
Add my as maintainer

Package-Manager: portage-2.3.0

12 Jul 2016; Christoph Junghans <ottxor@gentoo.org> gromacs-5.1.2.ebuild:
sync with sci overlay (bug #588648)

Package-Manager: portage-2.2.28

*gromacs-9999 (13 Jul 2016)
*gromacs-2016.9999 (13 Jul 2016)
*gromacs-2016_rc1 (13 Jul 2016)
*gromacs-5.1.9999 (13 Jul 2016)
*gromacs-5.0.9999 (13 Jul 2016)
*gromacs-4.6.9999 (13 Jul 2016)

13 Jul 2016; Christoph Junghans <ottxor@gentoo.org>
+gromacs-4.6.9999.ebuild, +gromacs-5.0.9999.ebuild,
+gromacs-5.1.9999.ebuild, +gromacs-2016_rc1.ebuild,
+gromacs-2016.9999.ebuild, +gromacs-9999.ebuild, metadata.xml:
import live builds from sci overlay

Package-Manager: portage-2.2.28

17 Jul 2016; Christoph Junghans <ottxor@gentoo.org>
gromacs-2016.9999.ebuild, gromacs-9999.ebuild:
update live ebuild

Package-Manager: portage-2.2.28

*gromacs-5.1.3 (25 Jul 2016)

25 Jul 2016; Alexey Shvetsov <alexxy@gentoo.org> +gromacs-5.1.3.ebuild:
Version bump

Package-Manager: portage-2.3.0

*gromacs-2016 (05 Aug 2016)

05 Aug 2016; Alexey Shvetsov <alexxy@gentoo.org> -gromacs-2016_rc1.ebuild,
+gromacs-2016.ebuild:
add release 2016

Package-Manager: portage-2.3.0

17 Aug 2016; Christoph Junghans <ottxor@gentoo.org> gromacs-5.1.2.ebuild,
gromacs-5.1.3.ebuild, gromacs-5.1.9999.ebuild, gromacs-9999.ebuild:
re-enable testing (bug #591174)

Package-Manager: portage-2.2.28

17 Aug 2016; Christoph Junghans <ottxor@gentoo.org> -gromacs-5.0.7.ebuild,
-gromacs-5.1.2.ebuild:
remove old

Package-Manager: portage-2.2.28

23 Aug 2016; Christoph Junghans <ottxor@gentoo.org> gromacs-2016.ebuild,
gromacs-2016.9999.ebuild, gromacs-9999.ebuild:
fix sandbox issue (bug #591952)

Package-Manager: portage-2.2.28

25 Aug 2016; Christoph Junghans <ottxor@gentoo.org>
gromacs-2016.9999.ebuild:
add missing test dep

Package-Manager: portage-2.2.28

03 Sep 2016; Christoph Junghans <ottxor@gentoo.org> gromacs-2016.ebuild,
gromacs-2016.9999.ebuild:
fix build with mkl (bug #592786)

Package-Manager: portage-2.2.28