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sci-chemistry/gromacs

The ultimate molecular dynamics simulation package

Screenshots

  • gromacs-9999
    X blas boost cuda +doc -double-precision +fftw lapack +make-symlinks mkl mpi +offensive openmp +single-precision test +threads +tng sse2 sse4_1 avx_128_fma avx_256 avx2_256

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: science (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 sse2 sse4_1 avx_128_fma avx_256 avx2_256

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: science (layman)
  • gromacs-5.0
    ~alpha ~amd64 ~arm ~ppc64 ~sparc ~x86 ~amd64-linux ~x86-linux ~x86-macos
    X blas boost cuda +doc -double-precision +fftw lapack +make-symlinks mkl mpi +offensive openmp +single-precision test +threads +tng sse2 sse4_1 avx_128_fma avx_256 avx2_256

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: gentoo (distro)
  • gromacs-5.0
    ~alpha ~amd64 ~arm ~ppc64 ~sparc ~x86 ~amd64-linux ~x86-linux ~x86-macos
    X blas boost cuda +doc -double-precision +fftw lapack +make-symlinks mkl mpi +offensive openmp +single-precision test +threads +tng sse2 sse4_1 avx_128_fma avx_256 avx2_256

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: funtoo (distro)
  • gromacs-5.0_rc1
    ~amd64 ~x86 ~amd64-linux ~x86-linux
    X blas boost cuda +doc -double-precision +fftw lapack +make-symlinks mkl mpi +offensive openmp +single-precision test +threads +tng sse2 sse4_1 avx_128_fma avx_256 avx2_256

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: science (layman)
  • gromacs-4.6.9999
    X blas cuda doc -double-precision +fftw gsl lapack mkl mpi +offensive openmm openmp +single-precision test +threads zsh-completion sse2 sse4_1 avx128fma avx256

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: science (layman)
  • gromacs-4.6.6
    ~alpha ~amd64 ~arm ~ppc64 ~sparc ~x86 ~amd64-linux ~x86-linux ~x86-macos
    X blas cuda doc -double-precision +fftw gsl lapack mkl mpi +offensive openmm openmp +single-precision test +threads zsh-completion sse2 sse4_1 avx128fma avx256

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: funtoo (distro)
  • gromacs-4.6.6
    ~alpha ~amd64 ~arm ~ppc64 ~sparc ~x86 ~amd64-linux ~x86-linux ~x86-macos
    X blas cuda doc -double-precision +fftw gsl lapack mkl mpi +offensive openmm openmp +single-precision test +threads zsh-completion sse2 sse4_1 avx128fma avx256

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: gentoo (distro)
  • gromacs-4.6.5
    ~alpha amd64 arm ppc64 ~sparc x86 ~amd64-linux ~x86-linux ~x86-macos
    X blas cuda doc -double-precision +fftw gsl lapack mkl mpi +offensive openmm openmp +single-precision test +threads zsh-completion sse2 sse4_1 avx128fma avx256

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: gentoo (distro)
  • gromacs-4.6.5
    ~alpha amd64 arm ppc64 ~sparc x86 ~amd64-linux ~x86-linux ~x86-macos
    X blas cuda doc -double-precision +fftw gsl lapack mkl mpi +offensive openmm openmp +single-precision test +threads zsh-completion sse2 sse4_1 avx128fma avx256

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

ChangeLog

# ChangeLog for sci-chemistry/gromacs
# Copyright 1999-2014 Gentoo Foundation; Distributed under the GPL v2
# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gromacs/ChangeLog,v 1.142 2014/07/07 17:53:12 ottxor Exp $

07 Jul 2014; Christoph Junghans <ottxor@gentoo.org> -gromacs-4.6.2.ebuild:
remove old

*gromacs-4.6.6 (07 Jul 2014)

07 Jul 2014; Christoph Junghans <ottxor@gentoo.org> +gromacs-4.6.6.ebuild:
version bump

*gromacs-5.0 (30 Jun 2014)

30 Jun 2014; Alexey Shvetsov <alexxy@gentoo.org> +gromacs-5.0.ebuild,
metadata.xml:
[sci-chemistry/gromacs] GROMACS 5.0 finaly relesed

26 Mar 2014; Markus Meier <maekke@gentoo.org> gromacs-4.6.5.ebuild:
arm stable, bug #496632

02 Mar 2014; Pacho Ramos <pacho@gentoo.org> gromacs-4.6.5.ebuild:
amd64 stable, bug #496632

24 Feb 2014; Pawel Hajdan jr <phajdan.jr@gentoo.org> gromacs-4.6.5.ebuild:
x86 stable wrt bug #496632

19 Jan 2014; Agostino Sarubbo <ago@gentoo.org> gromacs-4.6.5.ebuild:
Stable for ppc64, wrt bug #496632

31 Dec 2013; Christoph Junghans <ottxor@gentoo.org>
-files/gromacs-4.5.5-cmake-cpp-asm.patch,
-files/gromacs-4.5.5-enable-see.patch,
-files/gromacs-4.5.7-cmake-cpp-asm.patch, -gromacs-4.5.5-r1.ebuild,
-gromacs-4.5.7.ebuild, -gromacs-4.6.3.ebuild, -gromacs-4.6.4.ebuild,
metadata.xml:
clean up

*gromacs-4.6.5 (05 Dec 2013)

05 Dec 2013; Alexey Shvetsov <alexxy@gentoo.org> +gromacs-4.6.5.ebuild:
Version bump =D

*gromacs-4.6.4 (13 Nov 2013)

13 Nov 2013; Christoph Junghans <ottxor@gentoo.org> +gromacs-4.6.4.ebuild:
version bump

02 Sep 2013; Agostino Sarubbo <ago@gentoo.org> gromacs-4.6.2.ebuild:
Stable for x86, wrt bug #472124

31 Aug 2013; Agostino Sarubbo <ago@gentoo.org> gromacs-4.6.2.ebuild:
Stable for arm, wrt bug #472124

06 Jul 2013; Agostino Sarubbo <ago@gentoo.org> gromacs-4.6.2.ebuild:
Stable for alpha, wrt bug #472124

*gromacs-4.6.3 (05 Jul 2013)

05 Jul 2013; Christoph Junghans <ottxor@gentoo.org> +gromacs-4.6.3.ebuild:
version bump

04 Jul 2013; Agostino Sarubbo <ago@gentoo.org> gromacs-4.6.2.ebuild:
Stable for ppc64, wrt bug #472124

02 Jul 2013; Agostino Sarubbo <ago@gentoo.org> gromacs-4.6.2.ebuild:
Stable for amd64, wrt bug #472124

*gromacs-4.6.2 (01 Jun 2013)

01 Jun 2013; Christoph Junghans <ottxor@gentoo.org> +gromacs-4.6.2.ebuild,
-files/gromacs-4.6.1-openmm.patch, -gromacs-4.6.1.ebuild:
version bump

28 May 2013; Christoph Junghans <ottxor@gentoo.org> gromacs-4.6.1.ebuild:
fixed a typo, which prevented cuda build

05 May 2013; Christoph Junghans <ottxor@gentoo.org> gromacs-4.5.7.ebuild:
clean up fortran

*gromacs-4.5.7 (03 May 2013)

03 May 2013; Christoph Junghans <ottxor@gentoo.org>
+files/gromacs-4.5.7-cmake-cpp-asm.patch, +gromacs-4.5.7.ebuild:
added recent 4.5.x version (bug #468454)

09 Mar 2013; Christoph Junghans <ottxor@gentoo.org> gromacs-4.6.1.ebuild:
fix cuda build (bug #460518)

*gromacs-4.6.1 (06 Mar 2013)

06 Mar 2013; Christoph Junghans <ottxor@gentoo.org>
+files/gromacs-4.6.1-openmm.patch, +gromacs-4.6.1.ebuild, -gromacs-4.6.ebuild,
-gromacs-4.6_beta3-r1.ebuild:
version bump

12 Feb 2013; Christoph Junghans <ottxor@gentoo.org> gromacs-4.6.ebuild,
gromacs-4.6_beta3-r1.ebuild, metadata.xml:
sse41 -> sse4_1 (bug #456886) + ninja has missing keywords

09 Feb 2013; Pacho Ramos <pacho@gentoo.org> gromacs-4.6.ebuild:
Use readme.gentoo.eclass for elog message (#456068)

25 Jan 2013; Christoph Junghans <ottxor@gentoo.org> gromacs-4.6.ebuild:
added ~arm tested by me

*gromacs-4.6 (19 Jan 2013)

19 Jan 2013; Christoph Junghans <ottxor@gentoo.org> +gromacs-4.6.ebuild:
version bump

29 Dec 2012; Christoph Junghans <ottxor@gentoo.org>
gromacs-4.6_beta3-r1.ebuild:
fixed build with mkl-11*

*gromacs-4.6_beta3-r1 (26 Dec 2012)

26 Dec 2012; Christoph Junghans <ottxor@gentoo.org>
+gromacs-4.6_beta3-r1.ebuild, -gromacs-4.6_beta3.ebuild, metadata.xml:
sync with sci overlay

*gromacs-4.6_beta3 (22 Dec 2012)

22 Dec 2012; Christoph Junghans <ottxor@gentoo.org> +gromacs-4.6_beta3.ebuild,
-gromacs-4.6_beta2.ebuild, metadata.xml:
version bump

08 Dec 2012; Christoph Junghans <ottxor@gentoo.org> gromacs-4.5.5-r1.ebuild,
gromacs-4.6_beta2.ebuild:
CMAKE_BUILD_DIR -> BUILD_DIR

*gromacs-4.6_beta2 (07 Dec 2012)

07 Dec 2012; Christoph Junghans <ottxor@gentoo.org> +gromacs-4.6_beta2.ebuild,
-gromacs-4.6_beta1.ebuild:
version bump

*gromacs-4.6_beta1 (30 Nov 2012)

30 Nov 2012; Christoph Junghans <ottxor@gentoo.org> +gromacs-4.6_beta1.ebuild,
metadata.xml:
version bump

19 Oct 2012; Justin Lecher <jlec@gentoo.org> gromacs-4.5.5-r1.ebuild:
Remove virtual/fortran and always call fortran-2_pkg_setup as intend by the
updated fortran-2.eclass

14 Oct 2012; Justin Lecher <jlec@gentoo.org> gromacs-4.5.5-r1.ebuild:
Prepare for fortran2.eclass update

04 May 2012; Jeff Horelick <jdhore@gentoo.org> gromacs-4.5.5-r1.ebuild:
dev-util/pkgconfig -> virtual/pkgconfig

09 Mar 2012; Christoph Junghans <ottxor@gentoo.org> -gromacs-4.5.4-r1.ebuild,
metadata.xml:
remove old (fixes bug #392121)

08 Mar 2012; Brent Baude <ranger@gentoo.org> gromacs-4.5.5-r1.ebuild:
Marking gromacs-4.5.5-r1 ppc64 for bug 391147

06 Feb 2012; Christoph Junghans <ottxor@gentoo.org> gromacs-4.5.4-r1.ebuild,
gromacs-4.5.5-r1.ebuild:
fix bug #402339

05 Feb 2012; Raúl Porcel <armin76@gentoo.org> gromacs-4.5.4-r1.ebuild,
gromacs-4.5.5-r1.ebuild:
Drop alpha/sparc keywords

06 Jan 2012; Christoph Junghans <ottxor@gentoo.org> -gromacs-4.5.4-r2.ebuild,
-gromacs-4.5.5.ebuild:
remove obsolete

06 Jan 2012; Christoph Junghans <ottxor@gentoo.org> gromacs-4.5.5-r1.ebuild:
keyword ~x86-macos

26 Dec 2011; Markus Meier <maekke@gentoo.org> gromacs-4.5.5-r1.ebuild:
x86 stable, bug #391147

20 Dec 2011; Agostino Sarubbo <ago@gentoo.org> gromacs-4.5.5-r1.ebuild:
Stable for AMD64, wrt bug #391147

*gromacs-4.5.5-r1 (19 Dec 2011)

19 Dec 2011; Christoph Junghans <ottxor@gentoo.org> +gromacs-4.5.5-r1.ebuild,
+files/gromacs-4.5.5-cmake-cpp-asm.patch,
+files/gromacs-4.5.5-enable-see.patch:
bring back sse2 kernels

14 Dec 2011; Agostino Sarubbo <ago@gentoo.org> gromacs-4.5.5.ebuild:
Stable for AMD64, wrt bug #391147

11 Dec 2011; Pawel Hajdan jr <phajdan.jr@gentoo.org> gromacs-4.5.5.ebuild:
x86 stable wrt bug #391147

28 Sep 2011; Christoph Junghans <ottxor@gentoo.org> gromacs-4.5.5.ebuild:
cmake variable LIB was renamed to GMXLIB

*gromacs-4.5.5 (27 Sep 2011)

27 Sep 2011; Alexey Shvetsov <alexxy@gentoo.org> +gromacs-4.5.5.ebuild:
Version bump

10 Sep 2011; Christoph Junghans <ottxor@gentoo.org> gromacs-4.5.4-r1.ebuild,
gromacs-4.5.4-r2.ebuild:
Migrate to the bash-completion-r1 eclass

18 Jul 2011; Christoph Junghans <ottxor@gentoo.org> gromacs-4.5.4-r2.ebuild:
fix for external blas/lapack (bug #373559)

17 Jul 2011; Christoph Junghans <ottxor@gentoo.org> gromacs-4.5.4-r2.ebuild:
corrected libdir (bug #375473)

26 Jun 2011; Justin Lecher <jlec@gentoo.org> gromacs-4.5.4-r1.ebuild,
gromacs-4.5.4-r2.ebuild, metadata.xml:
migrate from 'git' to 'git-2'

23 Jun 2011; Christoph Junghans <ottxor@gentoo.org> gromacs-4.5.4-r1.ebuild,
gromacs-4.5.4-r2.ebuild:
only USE=fkernels needs fortran

21 Jun 2011; Justin Lecher <jlec@gentoo.org> gromacs-4.5.4-r1.ebuild,
gromacs-4.5.4-r2.ebuild:
Add dependency on virtual/fortran

21 Jun 2011; Justin Lecher <jlec@gentoo.org> gromacs-4.5.4-r1.ebuild,
gromacs-4.5.4-r2.ebuild:
Added fortran-2.eclass support

21 Jun 2011; Justin Lecher <jlec@gentoo.org> gromacs-4.5.4-r1.ebuild:
Use append-libs

*gromacs-4.5.4-r2 (08 Jun 2011)

08 Jun 2011; Christoph Junghans <ottxor@gentoo.org> +gromacs-4.5.4-r2.ebuild:
build with cmake to decrease build time

01 May 2011; Kacper Kowalik <xarthisius@gentoo.org> -gromacs-4.5.3-r4.ebuild,
-gromacs-4.5.4.ebuild, gromacs-4.5.4-r1.ebuild:
ppc64 stable wrt #357017. Drop old.

11 Apr 2011; Christoph Mende <angelos@gentoo.org> gromacs-4.5.4-r1.ebuild:
Stable on amd64 wrt bug #357017

10 Apr 2011; Raúl Porcel <armin76@gentoo.org> gromacs-4.5.4-r1.ebuild:
alpha/sparc stable wrt #357017

10 Apr 2011; Christoph Junghans <ottxor@gentoo.org> -gromacs-4.0.7-r4.ebuild,
-files/gromacs-4.0.9999-docdir.patch:
remove 4.0.* (EOM)

10 Apr 2011; Thomas Kahle <tomka@gentoo.org> gromacs-4.5.4-r1.ebuild:
x86 stable per bug 357017

*gromacs-4.5.4-r1 (04 Apr 2011)

04 Apr 2011; Alexey Shvetsov <alexxy@gentoo.org> +gromacs-4.5.4-r1.ebuild:
Fix QA execstack bug #361687

04 Apr 2011; Christoph Junghans <ottxor@gentoo.org> -gromacs-4.0.7-r5.ebuild,
-gromacs-4.5.3.ebuild, -gromacs-4.5.3-r3.ebuild:
Removed old

04 Apr 2011; Christoph Junghans <ottxor@gentoo.org> gromacs-4.5.4.ebuild:
Removed sse use flag (fixed bug #361933)

02 Apr 2011; Raúl Porcel <armin76@gentoo.org> gromacs-4.5.3-r4.ebuild:
alpha/sparc stable wrt #357017

02 Apr 2011; Kacper Kowalik <xarthisius@gentoo.org> gromacs-4.5.4.ebuild:
Bump to EAPI=4 for REQUIRED_USE on fkernels and threads wrt #361687. Mark
ppc64 stable wrt #357017

02 Apr 2011; Samuli Suominen <ssuominen@gentoo.org> gromacs-4.5.4.ebuild:
Remove illegal QA_EXECSTACK for source based package.

02 Apr 2011; Kacper Kowalik <xarthisius@gentoo.org> gromacs-4.5.4.ebuild:
Revert to ~ppc64

25 Mar 2011; Kacper Kowalik <xarthisius@gentoo.org> gromacs-4.5.4.ebuild:
ppc64 stable wrt #357017

22 Mar 2011; Christoph Junghans <ottxor@gentoo.org> gromacs-4.5.4.ebuild:
New manual, added back pkg-config to DEPEND

*gromacs-4.5.4 (21 Mar 2011)

21 Mar 2011; Alexey Shvetsov <alexxy@gentoo.org> +gromacs-4.5.4.ebuild:
Version bump

17 Mar 2011; Alexey Shvetsov <alexxy@gentoo.org> gromacs-4.5.3-r4.ebuild:
Clean up ebuild a bit

09 Mar 2011; Thomas Kahle <tomka@gentoo.org> gromacs-4.5.3-r4.ebuild:
x86 stable per bug 357017

08 Mar 2011; Markos Chandras <hwoarang@gentoo.org> gromacs-4.5.3-r4.ebuild:
Stable on amd64 wrt bug #357017

*gromacs-4.5.3-r4 (05 Mar 2011)

05 Mar 2011; Alexey Shvetsov <alexxy@gentoo.org> +gromacs-4.5.3-r4.ebuild:
Rework using of external blas & lapack. Also fix issues with prefix and mpi
build

02 Mar 2011; Justin Lecher <jlec@gentoo.org> gromacs-4.0.7-r4.ebuild,
gromacs-4.0.7-r5.ebuild, gromacs-4.5.3.ebuild, gromacs-4.5.3-r3.ebuild:
Correct Slots for gtk 3 introduction to tree

*gromacs-4.5.3-r3 (19 Feb 2011)

19 Feb 2011; Christoph Junghans <ottxor@gentoo.org> +gromacs-4.5.3-r3.ebuild:
Version bump (fixes bug #339837)

04 Jan 2011; Jeremy Olexa <darkside@gentoo.org> metadata.xml:
QA: Remove redundant local use flag description

16 Dec 2010; Justin Lecher <jlec@gentoo.org> gromacs-4.0.7-r4.ebuild,
gromacs-4.0.7-r5.ebuild, gromacs-4.5.3.ebuild:
Removal of fortran.eclass, #348851

*gromacs-4.5.3 (25 Nov 2010)
*gromacs-4.0.7-r5 (25 Nov 2010)

25 Nov 2010; Alexey Shvetsov <alexxy@gentoo.org> -gromacs-4.0.4.ebuild,
-files/gromacs-4.0.4-configure-gfortran.patch,
-files/gromacs-4.0.4-sparc-cyclecounter.patch, -gromacs-4.0.5.ebuild,
gromacs-4.0.7-r4.ebuild, +gromacs-4.0.7-r5.ebuild,
-files/gromacs-4.0.9999-ccache.patch,
-files/gromacs-4.0.9999-configure-gfortran.patch, -gromacs-4.5.1.ebuild,
+gromacs-4.5.3.ebuild:
Version bump. Clean up old versions. Thanks to Christoph Junghans

25 Oct 2010; Samuli Suominen <ssuominen@gentoo.org>
gromacs-4.0.7-r4.ebuild:
ppc64 stable wrt #326151

12 Oct 2010; Raúl Porcel <armin76@gentoo.org> gromacs-4.0.7-r4.ebuild:
sparc stable wrt #326151

*gromacs-4.5.1 (14 Sep 2010)

14 Sep 2010; Alexey Shvetsov <alexxy@gentoo.org> -gromacs-4.0.7-r3.ebuild,
+gromacs-4.5.1.ebuild:
Version bump. Now it can use ffambber. And threads. Many thanks to
Christoph Junghans

11 Sep 2010; Tobias Klausmann <klausman@gentoo.org>
gromacs-4.0.7-r4.ebuild:
Stable on alpha, bug #326151

17 Jul 2010; Kacper Kowalik <xarthisius@gentoo.org>
gromacs-4.0.7-r3.ebuild, gromacs-4.0.7-r4.ebuild,
-files/gromacs-4.0.7_upstream2010-06-08.patch.gz:
Move gromacs-4.0.7_upstream2010-06-08.patch.gz to gentoo mirrors. Fixes
bug 328659. Thanks to Samuli for the report

10 Jul 2010; Christian Faulhammer <fauli@gentoo.org>
gromacs-4.0.7-r4.ebuild:
stable x86, bug 326151

09 Jul 2010; Pacho Ramos <pacho@gentoo.org> gromacs-4.0.7-r4.ebuild:
amd64 stable, bug 326151

08 Jul 2010; Alexey Shvetsov <alexxy@gentoo.org> gromacs-4.0.7-r4.ebuild:
Fix typo in ebuild for prefix setup

*gromacs-4.0.7-r4 (04 Jul 2010)

04 Jul 2010; Alexey Shvetsov <alexxy@gentoo.org> +gromacs-4.0.7-r4.ebuild:
Fix bug #326331. thanks to Christoph Junghans

05 Jul 2010; Alexey Shvetsov <alexxy@gentoo.org> -gromacs-3.3.1-r1.ebuild,
-gromacs-3.3.3.ebuild:
Gromacs 3.x moved to sci overlay since its unmaintained and no longer
supported

*gromacs-4.0.7-r3 (27 Jun 2010)

27 Jun 2010; Alexey Shvetsov <alexxy@gentoo.org> -gromacs-4.0.7.ebuild,
-gromacs-4.0.7-r1.ebuild, +gromacs-4.0.7-r3.ebuild,
-files/gromacs-4.0.7-docdir.patch,
+files/gromacs-4.0.7_upstream2010-06-08.patch:
Added patches from upstream stable branch. Added ffamber ports. Also fixed
bugs #301854 and #284431. Big thank to Christoph Junghans

24 Jun 2010; Justin Lecher <jlec@gentoo.org> gromacs-3.3.1-r1.ebuild,
gromacs-3.3.3.ebuild:
Blocking sci-mathematics/num-utils, #257566

*gromacs-4.0.7-r1 (24 Jan 2010)

24 Jan 2010; Alexey Shvetsov <alexxy@gentoo.org> +gromacs-4.0.7-r1.ebuild,
+files/gromacs-4.0.9999-ccache.patch,
+files/gromacs-4.0.9999-configure-gfortran.patch,
+files/gromacs-4.0.9999-docdir.patch:
Fix bug #302048. thanks to Christoph Junghans

18 Jan 2010; Raúl Porcel <armin76@gentoo.org> gromacs-4.0.5.ebuild:
alpha stable

08 Dec 2009; Alexey Shvetsov <alexxy@gentoo.org>
+files/gromacs-4.0.7-docdir.patch:
Add missing patch. thanks to rei4dan

*gromacs-4.0.7 (07 Dec 2009)

07 Dec 2009; Alexey Shvetsov <alexxy@gentoo.org> +gromacs-4.0.7.ebuild:
Version bump

31 Oct 2009; Raúl Porcel <armin76@gentoo.org> gromacs-4.0.5.ebuild:
sparc stable wrt #260995

30 Oct 2009; Markus Meier <maekke@gentoo.org> gromacs-4.0.5.ebuild:
amd64/x86 stable, bug #260995

26 Sep 2009; Brent Baude <ranger@gentoo.org> gromacs-4.0.4.ebuild:
Marking gromacs-4.0.4 ppc64 for bug 260995

28 Aug 2009; William Hubbs <williamh@gentoo.org> metadata.xml:
new global use flag "zsh-completion"

15 May 2009; Markus Meier <maekke@gentoo.org> gromacs-4.0.4.ebuild:
amd64 stable, bug #260995

14 May 2009; Alexey Shvetsov <alexxy@gentoo.org> -gromacs-4.0.3.ebuild,
+gromacs-4.0.5.ebuild:
Drop old version; Fix keywords for 4.0.5. Sorry =)

*gromacs-4.0.5 (14 May 2009)

14 May 2009; Alexey Shvetsov <alexxy@gentoo.org> +gromacs-4.0.5.ebuild:
Bump new version with bugfixes. Bug #269754

14 May 2009; Christian Faulhammer <fauli@gentoo.org> gromacs-4.0.4.ebuild:
stable x86, bug 260995

13 May 2009; Tobias Klausmann <klausman@gentoo.org> gromacs-4.0.4.ebuild:
Stable on alpha, bug #260995

10 May 2009; Ferris McCormick <fmccor@gentoo.org> gromacs-4.0.4.ebuild:
Sparc stable, Bug #260995, which see for discussion.

10 May 2009; Alexey Shvetsov <alexxy@gentoo.org> gromacs-4.0.4.ebuild,
+files/gromacs-4.0.4-sparc-cyclecounter.patch:
Add upstream fix for sparc bug #260995

*gromacs-4.0.4 (20 Apr 2009)

20 Apr 2009; Alexey Shvetsov <alexxy@gentoo.org>
+files/gromacs-4.0.4-configure-gfortran.patch, metadata.xml,
-gromacs-4.0.ebuild, -gromacs-4.0.2.ebuild, +gromacs-4.0.4.ebuild:
Add new gromacs 4.0.4

08 Mar 2009; Markus Meier <maekke@gentoo.org> gromacs-4.0.3.ebuild:
amd64/x86 stable, bug #260995

22 Jan 2009; Jeff Gardner <je_fro@gentoo.org> +gromacs-4.0.3.ebuild:
Latest version.

*gromacs-4.0.2 (04 Jan 2009)

04 Jan 2009; Jeff Gardner <je_fro@gentoo.org> +gromacs-4.0.2.ebuild:
Latest version, thanks to Alexxy for the prod :)

*gromacs-4.0 (12 Oct 2008)

12 Oct 2008; Jeff Gardner <je_fro@gentoo.org> +gromacs-4.0.ebuild:
Latest version, closing bug #241474 thanks to Alexey Shvetsov

06 Oct 2008; Jeff Gardner <je_fro@gentoo.org> ChangeLog, Manifest:
Fixing changelog to reflect addition of gromacs-3.3.3.ebuild

*gromacs-3.3.3 (06 Oct 2008)

06 Oct 2008; Jeff Gardner <je_fro@gentoo.org> +gromacs-3.3.3.ebuild:
Latest stable version, thanks to Alexey Shvetsov, closing bug #193532

06 Aug 2008; Ulrich Mueller <ulm@gentoo.org> metadata.xml:
Add USE flag description to metadata wrt GLEP 56.

27 Jun 2008; Ulrich Mueller <ulm@gentoo.org> gromacs-3.3.1-r1.ebuild:
Change dependency from virtual/motif to x11-libs/openmotif, bug 224749.

23 Jun 2008; Jeff Gardner <je_fro@gentoo.org>
-files/gromacs-alpha-axp_asm.patch, -files/gromacs-ppc64-altivec.patch,
-gromacs-3.2.1-r1.ebuild, gromacs-3.3.1-r1.ebuild:
Moving disco manpage to g_disco, fixing bug 210083.

03 Jun 2008; Jeff Gardner <je_fro@gentoo.org> gromacs-3.3.1-r1.ebuild:
No altivec patching with this gromacs version. Thanks to Maik Nijhuis in
bug #224773.

13 Jun 2007; Raúl Porcel <armin76@gentoo.org> gromacs-3.3.1-r1.ebuild:
Modify the ebuild so it compiles on alpha and mark stable wrt #168182

17 Mar 2007; Steve Dibb <beandog@gentoo.org> gromacs-3.3.1-r1.ebuild:
amd64 stable, bug 168182

11 Mar 2007; Sven Wegener <swegener@gentoo.org> gromacs-3.3.1-r1.ebuild:
Properly indent src_compile, thanks to ferringb.

08 Mar 2007; Jason Wever <weeve@gentoo.org> gromacs-3.3.1-r1.ebuild:
Stable on SPARC wrt bug #168182.

07 Mar 2007; Jeff Gardner <je_fro@gentoo.org> gromacs-3.3.1-r1.ebuild:
Fix up the demo script so the xterms stay open.

24 Feb 2007; Raúl Porcel <armin76@gentoo.org> gromacs-3.3.1-r1.ebuild:
x86 stable wrt bug 168182

23 Feb 2007; Markus Rothe <corsair@gentoo.org> gromacs-3.3.1-r1.ebuild:
Stable on ppc64; bug #168182

07 Jan 2007; Danny van Dyk <kugelfang@gentoo.org> -gromacs-3.2.1.ebuild,
-gromacs-3.3.ebuild, -gromacs-3.3.1.ebuild:
QA: Removed unused versions.

20 Dec 2006; Jeff Gardner <je_fro@gentoo.org> gromacs-3.3.1-r1.ebuild:
Small fix of DEPEND

20 Dec 2006; Jeff Gardner <je_fro@gentoo.org> ChangeLog:
Many thanks to Rene Meier, Shvetsov Alexey Mathias Weigt, dawe, and Mike
Hlavac for their contributions to gromacs-3.3.1-r1.

*gromacs-3.3.1-r1 (17 Dec 2006)

17 Dec 2006; Jeff Gardner <je_fro@gentoo.org> +gromacs-3.3.1-r1.ebuild:
Fixup to address bugs 135146 118421 and 147614.

20 Sep 2006; Donnie Berkholz <dberkholz@gentoo.org>; metadata.xml:
(#148281) Change herd to sci-chemistry from sci.

*gromacs-3.3.1 (08 Aug 2006)

08 Aug 2006; Markus Dittrich <markusle@gentoo.org> +gromacs-3.3.1.ebuild:
Version bump. Ebuild now inherits the fortran.eclass and forces
the use of g77 since gfortran is presently missing some of the
fortran intrinsics needed by gromacs. See bug #141672.

05 Aug 2006; Donnie Berkholz <dberkholz@gentoo.org>; metadata.xml:
Remove myself as maintainer, anyone feel free to work on this, although I'll
continue to do so as well.

07 Jul 2006; Donnie Berkholz <dberkholz@gentoo.org>; metadata.xml:
Update to my new email address.

25 Jun 2006; Donnie Berkholz <dberkholz@gentoo.org>; gromacs-3.2.1.ebuild,
gromacs-3.2.1-r1.ebuild, gromacs-3.3.ebuild:
(#116346) Change xml2 USE flag to xml.

07 May 2006; Markus Rothe <corsair@gentoo.org> gromacs-3.2.1-r1.ebuild:
Stable on ppc64; bug #89969

*gromacs-3.3 (14 Oct 2005)

14 Oct 2005; Donnie Berkholz <dberkholz@gentoo.org>; +gromacs-3.3.ebuild:
(#109184) Bump. Main change in ebuild is adding a check for fftw built w/
mpi if trying to build w/ mpi. One of the more interesting upstream changes
is the addition of x86-64 and ia64 assembly.

05 Aug 2005; <omkhar@gentoo.org> +files/gromacs-ppc64-altivec.patch,
gromacs-3.2.1-r1.ebuild:
Added patch back as binary due to metatags. Made sure patch only applies when ppc64 && altivec

*gromacs-3.2.1-r1 (04 Aug 2005)

04 Aug 2005; <omkhar@gentoo.org> +files/gromacs-ppc64-altivec.patch,
+gromacs-3.2.1-r1.ebuild:
Added ppc64 support and altivec support

24 Dec 2004; Olivier Fisette <ribosome@gentoo.org> +metadata.xml,
+gromacs-3.2.1.ebuild:
Moved from app-sci/gromacs to sci-chemistry/gromacs.

06 Jun 2004; Danny van Dyk <kugelfang@gentoo.org> gromacs-3.2.1.ebuild:
Marked stable on amd64.

22 Apr 2004; Donnie Berkholz <dberkholz@gentoo.org>;
-files/gromacs-3.2-all-static-fix.patch, -gromacs-3.1.4-r1.ebuild,
-gromacs-3.1.4-r2.ebuild, gromacs-3.2.1.ebuild, -gromacs-3.2.ebuild:
Mark 3.2.1 stable on x86. Remove old versions.

22 Apr 2004; Donnie Berkholz <dberkholz@gentoo.org>;
gromacs-3.1.4-r1.ebuild, gromacs-3.2.1.ebuild:
Add app-shells/tcsh to dependencies (#48691).

22 Apr 2004; Danny van Dyk <kugelfang@gentoo.org> gromacs-3.2.1.ebuild:
marked ~amd64

*gromacs-3.2.1 (02 Apr 2004)

02 Apr 2004; Donnie Berkholz <dberkholz@gentoo.org>; gromacs-3.2.1.ebuild:
Version bump, closes #44377.

*gromacs-3.2 (29 Feb 2004)

29 Feb 2004; Donnie Berkholz <dberkholz@gentoo.org>; gromacs-3.2.ebuild,
files/gromacs-3.2-all-static-fix.patch:
Version bump. New xml2 USE flag.

*gromacs-3.1.4-r2 (28 Feb 2004)

28 Feb 2004; Donnie Berkholz <dberkholz@gentoo.org>;
gromacs-3.1.4-r2.ebuild:
Closing bug #42989 by installing binaries to /usr/bin. Also discovered libs
needed to be installed to /usr/lib. Enabled assembly for Alphas too, if any
Alpha user ever tries this.

04 Oct 2003; Donnie Berkholz <dberkholz@gentoo.org>; gromacs-3.1.3.ebuild,
gromacs-3.1.4.ebuild:
Pulling old versions.

04 Oct 2003; Donnie Berkholz <dberkholz@gentoo.org>;
gromacs-3.1.4-r1.ebuild:
Fixing fftw dep. Won't compile against fftw-3 yet, in part because it looks
for fftw3.h instead of fftw.h, and in part because MPI doesn't work in fftw-3
yet.

*gromacs-3.1.4-r1 (23 Mar 2003)

23 Mar 2003; George Shapovalov <george@gentoo.org> gromacs-3.1.4-r1.ebuild :
added mpi support, lam-mpi is the only working implementation at the moment.
!IMPORTANT!:
Since portage cannot at present check whether optional dependencies of dependencies were turned on,
please check yourself that gromacs and fftw have identical mpi setting.
Generally USE="mpi" emerge gromacs should work fine if you did not install fftw previously (with
different mpi off for example).

*gromacs-3.1.4 (08 Nov 2002)

08 Nov 2002; George Shapovalov <george@gentoo.org> gromacs-3.1.4.ebuild, files/digest-gromacs-3.1.4 :

new version.
!!!IMPORTANT!!!
I changed --prefix to point to /usr for FHS compliance.
Now the binaries and the libs are getting installed into
/usr/i686-pc-linux-gnu/{bin,lib} correspondingly and the data into /usr/share/gromacs-$
This seems to fit well in the existing direcory structure and does not conflict with gcc.

*gromacs-3.1.3 (27 Apr 2002)

27 Apr 2002; George Shapovalov <george@gentoo.org> all_files :

initial release.