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authorAlexey Shvetsov <alexxy@gentoo.org>2020-01-14 14:40:46 +0300
committerAlexey Shvetsov <alexxy@gentoo.org>2020-01-14 14:41:29 +0300
commitbcd6bd1f63ce2e5ffdf99579dfa101b60f73256f (patch)
tree2398c31f90a90ee53515fc75b39ec611028a53e2
parentwww-apps/octoprint: Initial import (diff)
downloadalexxy-bcd6bd1f63ce2e5ffdf99579dfa101b60f73256f.tar.gz
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[sci-chemistry/gromacs] drop old version
Package-Manager: Portage-2.3.64, Repoman-2.3.12 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
-rw-r--r--sci-chemistry/gromacs/ChangeLog532
-rw-r--r--sci-chemistry/gromacs/gromacs-9999.ebuild285
-rw-r--r--sci-chemistry/gromacs/metadata.xml22
3 files changed, 0 insertions, 839 deletions
diff --git a/sci-chemistry/gromacs/ChangeLog b/sci-chemistry/gromacs/ChangeLog
deleted file mode 100644
index da2baae..0000000
--- a/sci-chemistry/gromacs/ChangeLog
+++ /dev/null
@@ -1,532 +0,0 @@
-# ChangeLog for sci-chemistry/gromacs
-# Copyright 1999-2014 Gentoo Foundation; Distributed under the GPL v2
-# $Header: $
-
- 21 Dec 2014; Christoph Junghans <ottxor@gentoo.org> gromacs-5.0.9999.ebuild:
- sync with gx86
-
- 25 Nov 2014; Christoph Junghans <ottxor@gentoo.org> gromacs-4.6.9999.ebuild,
- gromacs-5.0.9999.ebuild, gromacs-9999.ebuild:
- fixed a typo preventing AVX2 support (bug #530454)
-
- 09 Oct 2014; Alexey Shvetsov <alexxy@gentoo.org> gromacs-9999.ebuild:
- Fix doc install
-
- 07 Sep 2014; Christoph Junghans <ottxor@gentoo.org> gromacs-5.0.9999.ebuild:
- fix completion install
-
- 06 Sep 2014; Christoph Junghans <ottxor@gentoo.org> gromacs-5.0.9999.ebuild:
- sync with gx86
-
- 04 Sep 2014; Christoph Junghans <ottxor@gentoo.org> gromacs-5.0.9999.ebuild:
- sync with gx86
-
- 03 Sep 2014; Christoph Junghans <ottxor@gentoo.org> -Manifest,
- -gromacs-5.0_rc1.ebuild:
- drop old
-
- 03 Sep 2014; Christoph Junghans <ottxor@gentoo.org> gromacs-5.0.9999.ebuild:
- live update
-
- 07 Jul 2014; Christoph Junghans <ottxor@gentoo.org> gromacs-4.6.9999.ebuild,
- gromacs-5.0.9999.ebuild:
- sync with gx86, fix FEATURES=test
-
- 26 Jun 2014; Christoph Junghans <ottxor@gentoo.org> gromacs-5.0.9999.ebuild:
- live ebuild update
-
- 14 Apr 2014; Christoph Junghans <ottxor@gentoo.org> gromacs-5.0.9999.ebuild,
- gromacs-5.0_rc1.ebuild, gromacs-9999.ebuild, metadata.xml:
- added make-symlinks use flag, multilib-strict fix
-
-*gromacs-5.0.9999 (08 Apr 2014)
-*gromacs-5.0_rc1 (08 Apr 2014)
-
- 08 Apr 2014; Alexey Shvetsov <alexxy@gentoo.org> +gromacs-5.0.9999.ebuild,
- +gromacs-5.0_rc1.ebuild, -gromacs-5.0_beta1.ebuild, gromacs-9999.ebuild,
- metadata.xml:
- [sci-chemistry/gromacs] New ebuilds
-
- 05 Mar 2014; Christoph Junghans <ottxor@gentoo.org> gromacs-9999.ebuild:
- fix multilib-strict
-
- 20 Feb 2014; Alexey Shvetsov <alexxy@gentoo.org> gromacs-9999.ebuild:
- Update gromacs 5.0
-
- 16 Feb 2014; Christoph Junghans <ottxor@gentoo.org> gromacs-4.6.9999.ebuild:
- git-r3 too smart, migrate back to git-2
-
- 05 Feb 2014; Alexey Shvetsov <alexxy@gentoo.org> gromacs-9999.ebuild:
- Bash completion changes are comming =D
-
- 05 Feb 2014; Alexey Shvetsov <alexxy@gentoo.org> gromacs-9999.ebuild:
- Revert back to git-2 since git-r2 gives problems
-
- 25 Jan 2014; Justin Lecher <jlec@gentoo.org> gromacs-4.6.9999.ebuild,
- gromacs-5.0_beta1.ebuild, gromacs-9999.ebuild:
- Add missing dep for USE=doc
-
- 06 Jan 2014; Justin Lecher <jlec@gentoo.org> gromacs-4.6.9999.ebuild,
- gromacs-5.0_beta1.ebuild, gromacs-9999.ebuild:
- Switch from git-2 to git-r3
-
- 06 Jan 2014; Justin Lecher <jlec@gentoo.org> gromacs-4.6.9999.ebuild,
- gromacs-5.0_beta1.ebuild, gromacs-9999.ebuild:
- Switch from git-2 to git-r3
-
- 07 Dec 2013; Justin Lecher <jlec@gentoo.org> gromacs-5.0_beta1.ebuild,
- metadata.xml:
- Fix multilib-strict problems
-
-*gromacs-5.0_beta1 (06 Dec 2013)
-
- 06 Dec 2013; Alexey Shvetsov <alexxy@gentoo.org> +gromacs-5.0_beta1.ebuild,
- gromacs-9999.ebuild:
- Add 5.0-beta1 release
-
- 05 Dec 2013; Alexey Shvetsov <alexxy@gentoo.org> gromacs-9999.ebuild:
- Make gromacs 9999 build manual again
-
- 05 Dec 2013; Alexey Shvetsov <alexxy@gentoo.org> -Manifest,
- -gromacs-4.5.9999.ebuild, metadata.xml:
- Drop 4.5
-
- 05 Dec 2013; Alexey Shvetsov <alexxy@gentoo.org> gromacs-9999.ebuild:
- Update live ebuild to current state
-
- 03 Dec 2013; Alexey Shvetsov <alexxy@gentoo.org> gromacs-9999.ebuild:
- make mdrun target work for gmx live
-
- 03 Dec 2013; Alexey Shvetsov <alexxy@gentoo.org> gromacs-9999.ebuild:
- More updates #2 to gmx live
-
- 03 Dec 2013; Alexey Shvetsov <alexxy@gentoo.org> gromacs-9999.ebuild:
- More updates to gmx live
-
- 03 Dec 2013; Alexey Shvetsov <alexxy@gentoo.org> gromacs-9999.ebuild:
- Slightly update live ebuild for master branch
-
- 01 Jun 2013; Christoph Junghans <ottxor@gentoo.org> gromacs-4.6.9999.ebuild:
- sync with gx86
-
- 05 May 2013; Christoph Junghans <ottxor@gentoo.org> gromacs-4.5.9999.ebuild:
- sync with gx86
-
-*gromacs-4.5.9999 (03 May 2013)
-
- 03 May 2013; Christoph Junghans <ottxor@gentoo.org>
- +files/gromacs-4.5.7-cmake-cpp-asm.patch, +gromacs-4.5.9999.ebuild,
- metadata.xml:
- added recent 4.5.x version from gx86 (bug #468454)
-
- 15 Mar 2013; Alexey Shvetsov <alexxy@gentoo.org> gromacs-4.6.9999.ebuild:
- nvcc flags dont needed anymore here
-
- 15 Mar 2013; Alexey Shvetsov <alexxy@gentoo.org> gromacs-4.6.9999.ebuild,
- gromacs-9999.ebuild:
- Fix build with cuda enabled
-
- 10 Mar 2013; Christoph Junghans <ottxor@gentoo.org> gromacs-4.6.9999.ebuild:
- added cuda build fix from gx86
-
- 09 Mar 2013; Christoph Junghans <ottxor@gentoo.org> gromacs-4.6.9999.ebuild:
- fixed deps + doc build on darwin
-
- 06 Mar 2013; Christoph Junghans <ottxor@gentoo.org> -Manifest,
- -gromacs-4.5.9999.ebuild, gromacs-4.6.9999.ebuild, gromacs-9999.ebuild,
- metadata.xml:
- sync with gx86 + clean up
-
- 12 Feb 2013; Christoph Junghans <ottxor@gentoo.org> gromacs-4.6.9999.ebuild,
- gromacs-9999.ebuild, metadata.xml:
- sse41 -> sse4_1 (bug #456886) + ninja has missing keywords
-
- 30 Jan 2013; Christoph Junghans <ottxor@gentoo.org> gromacs-4.6.9999.ebuild,
- gromacs-9999.ebuild:
- added subslot, removed gromacs-manual blocker
-
- 30 Jan 2013; Christoph Junghans <ottxor@gentoo.org> gromacs-4.6.9999.ebuild:
- clean up
-
- 28 Jan 2013; Christoph Junghans <ottxor@gentoo.org> gromacs-4.6.9999.ebuild:
- added app-doc/gromacs-manual in here
-
- 21 Jan 2013; Christoph Junghans <ottxor@gentoo.org> gromacs-4.6.9999.ebuild:
- sci-chemistry/gromacs: use cuda.eclass
-
- 21 Jan 2013; Christoph Junghans <ottxor@gentoo.org> gromacs-4.6.9999.ebuild:
- fixed sci-chemistry/gromacs[test]
-
- 21 Jan 2013; Alexey Shvetsov <alexxy@gentoo.org> gromacs-4.6.9999.ebuild:
- [sci-chemistry/gromacs] Drop restrict test for 4.6
-
- 21 Jan 2013; Alexey Shvetsov <alexxy@gentoo.org> gromacs-4.6.9999.ebuild:
- [sci-chemistry/gromacs] Update 4.6 series ebuild
-
- 18 Jan 2013; Christoph Junghans <ottxor@gentoo.org> gromacs-4.6.9999.ebuild:
- yet another update for git
-
- 18 Jan 2013; Christoph Junghans <ottxor@gentoo.org> gromacs-4.6.9999.ebuild:
- live ebuild update
-
- 30 Dec 2012; Christoph Junghans <ottxor@gentoo.org> gromacs-4.6.9999.ebuild:
- further clean up
-
- 29 Dec 2012; Christoph Junghans <ottxor@gentoo.org> gromacs-4.6.9999.ebuild:
- fixed build with newer mkl
-
- 27 Dec 2012; Christoph Junghans <ottxor@gentoo.org> gromacs-4.6.9999.ebuild:
- sci-chemistry/gromacs: clean up
-
- 26 Dec 2012; Christoph Junghans <ottxor@gentoo.org> gromacs-4.6.9999.ebuild:
- fixed openmm suffix
-
- 26 Dec 2012; Christoph Junghans <ottxor@gentoo.org> gromacs-4.6.9999.ebuild:
- fixed another typo
-
- 26 Dec 2012; Christoph Junghans <ottxor@gentoo.org> gromacs-4.6.9999.ebuild:
- fixed typo
-
- 26 Dec 2012; Christoph Junghans <ottxor@gentoo.org> gromacs-4.6.9999.ebuild,
- metadata.xml:
- Added mkl support
-
- 22 Dec 2012; Christoph Junghans <ottxor@gentoo.org> gromacs-4.6.9999.ebuild,
- gromacs-9999.ebuild, metadata.xml:
- sync with gx86
-
- 20 Dec 2012; Christoph Junghans <ottxor@gentoo.org> gromacs-4.6.9999.ebuild:
- fortran is gone
-
- 08 Dec 2012; Christoph Junghans <ottxor@gentoo.org> gromacs-4.5.9999.ebuild,
- gromacs-4.6.9999.ebuild, gromacs-9999.ebuild:
- CMAKE_BUILD_DIR -> BUILD_DIR
-
- 30 Nov 2012; Christoph Junghans <ottxor@gentoo.org> gromacs-4.6.9999.ebuild:
- sync with gx86
-
- 27 Nov 2012; Christoph Junghans <ottxor@gentoo.org> gromacs-4.6.9999.ebuild,
- metadata.xml:
- added openmm support
-
- 19 Nov 2012; Christoph Junghans <ottxor@gentoo.org> gromacs-4.6.9999.ebuild:
- live ebuild update
-
- 04 Oct 2012; Christoph Junghans <ottxor@gentoo.org> gromacs-4.6.9999.ebuild,
- gromacs-9999.ebuild:
- live ebuild update
-
- 03 Oct 2012; Christoph Junghans <ottxor@gentoo.org> gromacs-4.6.9999.ebuild,
- metadata.xml:
- hybrid stuff got merged
-
- 09 Aug 2012; Christoph Junghans <ottxor@gentoo.org> gromacs-4.6.9999.ebuild:
- use ninja if available
-
- 25 Jul 2012; Christoph Junghans <ottxor@gentoo.org> gromacs-4.5.9999.ebuild,
- gromacs-4.6.9999.ebuild, gromacs-9999.ebuild:
- added ~x86-macos
-
- 19 Jun 2012; Alexey Shvetsov <alexxy@gentoo.org> gromacs-4.6.9999.ebuild,
- gromacs-9999.ebuild, metadata.xml:
- [sci-chemistry/gromacs] Add new acceleration use flags for gromacs
-
- 11 Jun 2012; Christoph Junghans <ottxor@gentoo.org> gromacs-4.6.9999.ebuild,
- metadata.xml:
- add support for new hybrid kernels
-
- 28 Apr 2012; Christoph Junghans <ottxor@gentoo.org> gromacs-4.6.9999.ebuild:
- [sci-chemistry/gromacs] add more mirrors
-
- 19 Apr 2012; Alexey Shvetsov <alexxy@gentoo.org> gromacs-4.5.9999.ebuild,
- gromacs-4.6.9999.ebuild, gromacs-9999.ebuild:
- [sci-chemistry/gromacs] Also add http mirror git uri
-
- 04 Mar 2012; Christoph Junghans <ottxor@gentoo.org> gromacs-4.5.9999.ebuild,
- gromacs-9999.ebuild:
- removed obsolete call to env-update
-
- 04 Mar 2012; Christoph Junghans <ottxor@gentoo.org> gromacs-4.6.9999.ebuild:
- reworked fortran and openmp support
-
- 12 Feb 2012; Christoph Junghans <ottxor@gentoo.org> gromacs-4.6.9999.ebuild:
- sci-chemistry/gromacs: clean up
-
- 12 Feb 2012; Christoph Junghans <ottxor@gentoo.org> gromacs-4.6.9999.ebuild:
- fixed threads and mpi
-
- 05 Feb 2012; Christoph Junghans <ottxor@gentoo.org> gromacs-4.6.9999.ebuild:
- handle new vmd detection
-
- 05 Feb 2012; Christoph Junghans <ottxor@gentoo.org> gromacs-4.6.9999.ebuild:
- added openmp support
-
-*gromacs-4.6.9999 (28 Sep 2011)
-
- 28 Sep 2011; Christoph Junghans <ottxor@gentoo.org> +gromacs-4.6.9999.ebuild:
- Added gromacs-4.6 live version
-
- 10 Sep 2011; Christoph Junghans <ottxor@gentoo.org> gromacs-4.5.9999.ebuild,
- gromacs-9999.ebuild:
- Migrate to the bash-completion-r1 eclass
-
- 18 Jul 2011; Christoph Junghans <ottxor@gentoo.org> gromacs-4.5.9999.ebuild,
- gromacs-9999.ebuild:
- sync with tree
-
- 25 Jun 2011; Christoph Junghans <ottxor@gentoo.org> gromacs-4.5.9999.ebuild,
- gromacs-9999.ebuild:
- migrate to git-2
-
- 25 Jun 2011; Justin Lecher <jlec@gentoo.org> gromacs-4.5.9999.ebuild,
- gromacs-9999.ebuild, metadata.xml:
- migrate from 'git' to 'git-2'
-
- 21 Jun 2011; Christoph Junghans <ottxor@gentoo.org> gromacs-4.5.9999.ebuild,
- gromacs-9999.ebuild:
- only USE=fkernels needs fortran
-
- 21 Jun 2011; Justin Lecher <jlec@gentoo.org> gromacs-4.5.9999.ebuild,
- gromacs-9999.ebuild:
- Added fortran-2.eclass support
-
- 19 Jun 2011; Christoph Junghans <ottxor@gentoo.org> gromacs-4.5.9999.ebuild,
- metadata.xml:
- autotools is broken
-
- 10 Apr 2011; Christoph Junghans <ottxor@gentoo.org> -gromacs-4.0.9999.ebuild:
- remove 4.0.* (EOM)
-
- 08 Mar 2011; Christoph Junghans <ottxor@gentoo.org> gromacs-4.5.9999.ebuild,
- gromacs-9999.ebuild:
- added fixes from 4.5.3-r4
-
- 07 Mar 2011; Justin Lecher <jlec@gentoo.org> gromacs-4.0.9999.ebuild,
- gromacs-4.5.9999.ebuild, gromacs-9999.ebuild:
- Correct Slots for gtk 3 introduction to tree
-
- 19 Feb 2011; Christoph Junghans <ottxor@gentoo.org> -gromacs-4.5.3-r3.ebuild:
- InCVS
-
-*gromacs-4.5.3-r3 (17 Feb 2011)
-
- 17 Feb 2011; Christoph Junghans <ottxor@gentoo.org> -gromacs-4.5.3-r2.ebuild,
- +gromacs-4.5.3-r3.ebuild:
- version bump
-
-*gromacs-4.5.3-r2 (14 Feb 2011)
-
- 14 Feb 2011; Christoph Junghans <ottxor@gentoo.org> -gromacs-4.5.3-r1.ebuild,
- +gromacs-4.5.3-r2.ebuild, gromacs-4.5.9999.ebuild, gromacs-9999.ebuild:
- bring back sse/sse2 useflag (bug #339837)
-
- 20 Jan 2011; Christoph Junghans <kleiner_otti@gmx.de> gromacs-9999.ebuild:
- add back live manual
-
- 17 Jan 2011; Christoph Junghans <kleiner_otti@gmx.de> gromacs-9999.ebuild:
- QA fixes
-
- 16 Dec 2010; Justin Lecher <jlec@gentoo.org> gromacs-4.0.9999.ebuild,
- gromacs-4.5.9999.ebuild, gromacs-9999.ebuild:
- Removal of fortran.eclass, #348851
-
- 25 Nov 2010; Alexey Shvetsov <alexxy@gentoo.org> -gromacs-4.0.7-r5.ebuild,
- -files/gromacs-4.0.7_missing_distfiles.patch.gz,
- -files/gromacs-4.0.7_upstream2010-09-15.patch.gz, -gromacs-4.5.2.ebuild,
- -gromacs-4.5.3.ebuild:
- Moved to tree
-
-*gromacs-4.5.3 (23 Nov 2010)
-
- 23 Nov 2010; Christoph Junghans <kleiner_otti@gmx.de>
- +gromacs-4.5.3.ebuild:
- version bump
-
-*gromacs-4.5.2 (30 Oct 2010)
-
- 30 Oct 2010; Christoph Junghans <kleiner_otti@gmx.de>
- +gromacs-4.5.2.ebuild:
- Version bump
-
- 25 Oct 2010; Christoph Junghans <kleiner_otti@gmx.de>
- gromacs-4.5.9999.ebuild, gromacs-9999.ebuild, metadata.xml:
- added natural vmd support (bug #340651#c8)
-
- 21 Oct 2010; Christoph Junghans <kleiner_otti@gmx.de>
- gromacs-4.5.9999.ebuild, metadata.xml:
- added vmd use flag
-
- 17 Oct 2010; Christoph Junghans <kleiner_otti@gmx.de>
- gromacs-4.0.7-r5.ebuild, gromacs-4.0.9999.ebuild:
- rename manual in distfiles
-
- 16 Oct 2010; Christoph Junghans <kleiner_otti@gmx.de>
- gromacs-4.0.9999.ebuild, gromacs-4.5.9999.ebuild, gromacs-9999.ebuild:
- Live ebuild updates
-
-*gromacs-4.0.7-r5 (16 Oct 2010)
-
- 16 Oct 2010; Christoph Junghans <kleiner_otti@gmx.de>
- +gromacs-4.0.7-r5.ebuild, +files/gromacs-4.0.7_missing_distfiles.patch.gz,
- +files/gromacs-4.0.7_upstream2010-09-15.patch.gz:
- Version bump
-
-*gromacs-4.5.1 (02 Sep 2010)
-
- 02 Sep 2010; Christoph Junghans <kleiner_otti@gmx.de>
- -gromacs-4.5_beta3.ebuild, +gromacs-4.5.1.ebuild:
- version bump
-
-*gromacs-4.5_beta3 (11 Aug 2010)
-
- 11 Aug 2010; Alexey Shvetsov <alexxy@gentoo.org> gromacs-4.0.9999.ebuild,
- -gromacs-4.5_beta2.ebuild, +gromacs-4.5_beta3.ebuild,
- gromacs-4.5.9999.ebuild, gromacs-9999.ebuild:
- Add epatch_user
-
-*gromacs-4.5_beta2 (02 Aug 2010)
-
- 02 Aug 2010; Christoph Junghans <kleiner_otti@gmx.de>
- -gromacs-4.5_beta1.ebuild, +gromacs-4.5_beta2.ebuild,
- gromacs-4.5.9999.ebuild, gromacs-9999.ebuild:
- Version bump + new manual
-
-*gromacs-4.5.9999 (31 Jul 2010)
-*gromacs-4.5_beta1 (31 Jul 2010)
-
- 31 Jul 2010; Christoph Junghans <kleiner_otti@gmx.de>
- +gromacs-4.5_beta1.ebuild, +gromacs-4.5.9999.ebuild, gromacs-9999.ebuild:
- Version bump
-
- 24 Jul 2010; Alexey Shvetsov <alexxy@gentoo.org> gromacs-9999.ebuild:
- ffamber officialy shipped with gromacs from now on
-
- 08 Jul 2010; Christoph Junghans <kleiner_otti@gmx.de>
- gromacs-4.0.9999.ebuild, gromacs-9999.ebuild:
- fix for bug #301854
-
- 04 Jul 2010; Christoph Junghans <kleiner_otti@gmx.de>
- gromacs-4.0.9999.ebuild, -files/gromacs-4.0.9999-ccache.patch,
- -files/gromacs-4.0.9999-configure-gfortran.patch, gromacs-9999.ebuild:
- make it compile without fortran again
-
- 04 Jul 2010; Christoph Junghans <kleiner_otti@gmx.de>
- gromacs-4.0.9999.ebuild, gromacs-9999.ebuild:
- Fixes for Bug #326331
-
- 28 Jun 2010; Christoph Junghans <kleiner_otti@gmx.de>
- gromacs-4.0.9999.ebuild, +files/gromacs-4.0.9999-docdir.patch:
- docdir patch is still not in 4.0 branch
-
-*gromacs-4.0.7-r3 (22 Jun 2010)
-
- 22 Jun 2010; Christoph Junghans <kleiner_otti@gmx.de>
- +gromacs-4.0.7-r3.ebuild, +files/gromacs-4.0.7to2010-06-08.patch.gz:
- added patches from stable branch
-
-*gromacs-4.0.7-r2 (26 Feb 2010)
-
- 26 Feb 2010; Alexey Shvetsov <alexxy@gentoo.org> +gromacs-4.0.7-r2.ebuild:
- Add ffamber port to gromacs
-
- 18 Feb 2010; Alexey Shvetsov <alexxy@gentoo.org> gromacs-9999.ebuild,
- -files/gromacs-9999-dirent.patch:
- Dropped unneded patches. They all were applied to git master
-
- 18 Feb 2010; Alexey Shvetsov <alexxy@gentoo.org> gromacs-9999.ebuild,
- -files/gromacs-9999-as-needed.patch,
- -files/gromacs-9999-install-mdrun.patch:
- Dropped unneded patches. They all were applied to git master
-
- 09 Feb 2010; Christoph Junghans <kleiner_otti@gmx.de> gromacs-9999.ebuild,
- +files/gromacs-9999-as-needed.patch:
- added as-needed fix
-
- 06 Feb 2010; Christoph Junghans <kleiner_otti@gmx.de>
- -gromacs-4.0.7-r1.ebuild, -files/gromacs-4.0.9999-docdir.patch:
- InCvs
-
- 06 Feb 2010; Christoph Junghans <kleiner_otti@gmx.de>
- gromacs-4.0.9999.ebuild, gromacs-9999.ebuild:
- docdir patch went upstream
-
- 01 Feb 2010; Christoph Junghans <kleiner_otti@gmx.de> gromacs-9999.ebuild,
- +files/gromacs-9999-install-mdrun.patch:
- update live ebuild
-
-*gromacs-4.0.7-r1 (24 Jan 2010)
-
- 24 Jan 2010; Christoph Junghans <kleiner_otti@gmx.de>
- -files/gromacs-4.0.4-configure-gfortran.patch, +gromacs-4.0.7-r1.ebuild,
- gromacs-4.0.9999.ebuild, +files/gromacs-4.0.9999-ccache.patch,
- +files/gromacs-4.0.9999-configure-gfortran.patch, gromacs-9999.ebuild:
- Fixes bug #302048
-
- 23 Jan 2010; Christoph Junghans <kleiner_otti@gmx.de>
- gromacs-4.0.9999.ebuild, gromacs-9999.ebuild:
- fixed --as-needed confusion
-
- 21 Jan 2010; Christoph Junghans <kleiner_otti@gmx.de>
- -gromacs-3.3.9999.ebuild, -gromacs-4.0.4.ebuild,
- -files/gromacs-4.0.4-sparc-cyclecounter.patch, -gromacs-4.0.5-r1.ebuild,
- -files/gromacs-4.0.5-docdir.patch,
- -files/gromacs-4.0.5-path-overflow.patch, gromacs-4.0.9999.ebuild,
- +files/gromacs-4.0.9999-docdir.patch, gromacs-9999.ebuild:
- sync with tree and removed old ebuilds
-
- 30 Nov 2009; Christoph Junghans <kleiner_otti@gmx.de>
- files/gromacs-4.0.5-docdir.patch:
- docdir -> htmldir
-
- 30 Nov 2009; Christoph Junghans <kleiner_otti@gmx.de>
- gromacs-4.0.5-r1.ebuild, +files/gromacs-4.0.5-docdir.patch:
- htmldoc was installed in the wrong path
-
- 22 Nov 2009; Christoph Junghans <kleiner_otti@gmx.de>
- gromacs-4.0.5-r1.ebuild:
- build mpi and non-mpi libs, enable gsl by default
-
-*gromacs-4.0.5-r1 (14 Nov 2009)
-
- 14 Nov 2009; Christoph Junghans <kleiner_otti@gmx.de>
- +files/gromacs-4.0.4-sparc-cyclecounter.patch, +gromacs-4.0.5-r1.ebuild,
- +files/gromacs-4.0.5-path-overflow.patch:
- fixes bug #284431
-
-*gromacs-9999 (21 Jun 2009)
-*gromacs-4.0.9999 (21 Jun 2009)
-*gromacs-3.3.9999 (21 Jun 2009)
-
- 21 Jun 2009; Christoph Junghans <kleiner_otti@gmx.de>
- +gromacs-3.3.9999.ebuild, +files/gromacs-4.0.4-configure-gfortran.patch,
- +gromacs-4.0.9999.ebuild, +gromacs-9999.ebuild, metadata.xml:
- added live ebuilds for old, stable, experimental branch
-
- 21 Jun 2009; Christoph Junghans <kleiner_otti@gmx.de>
- gromacs-4.0.4.ebuild:
- Fixed some repoman errors
-
- 22 Feb 2009; Jeff Gardner <je_fro@gentoo.org>
- gromacs-4.0.4.ebuild:
- Add 'append-ldflags' to facilitate building for users with --as-needed.
-
-*gromacs-4.0.4 (20 Feb 2009)
-
- 20 Feb 2009; Alexey Shvetsov <alexxy@gentoo.org> -gromacs-4.0.3-r1.ebuild,
- +gromacs-4.0.4.ebuild:
- Version bump\!
-
- 20 Feb 2009; Alexey Shvetsov <alexxy@gentoo.org> gromacs-4.0.3-r1.ebuild:
- Fix typo
-
-*gromacs-4.0.3-r1 (20 Feb 2009)
-
- 20 Feb 2009; Alexey Shvetsov <alexxy@gentoo.org> +gromacs-4.0.3-r1.ebuild,
- -gromacs-4.0.3.ebuild:
- Add support for qm/mm with mopac7 for gromacs
-
-*gromacs-4.0.3 (20 Jan 2009)
-
- 20 Jan 2009; Alexey Shvetsov <alexxy@gentoo.org> -gromacs-3.3.3.ebuild,
- +gromacs-4.0.3.ebuild:
- Version bump
diff --git a/sci-chemistry/gromacs/gromacs-9999.ebuild b/sci-chemistry/gromacs/gromacs-9999.ebuild
deleted file mode 100644
index acf329d..0000000
--- a/sci-chemistry/gromacs/gromacs-9999.ebuild
+++ /dev/null
@@ -1,285 +0,0 @@
-# Copyright 1999-2018 Gentoo Foundation
-# Distributed under the terms of the GNU General Public License v2
-
-EAPI=6
-
-CMAKE_MAKEFILE_GENERATOR="ninja"
-
-PYTHON_COMPAT=( python{3_2,3_3,3_4,3_5} )
-
-inherit bash-completion-r1 cmake-utils cuda eutils multilib python-single-r1 readme.gentoo-r1 toolchain-funcs
-
-if [[ $PV = *9999* ]]; then
- EGIT_REPO_URI="git://git.gromacs.org/gromacs.git
- https://gerrit.gromacs.org/gromacs.git
- git://github.com/gromacs/gromacs.git
- http://repo.or.cz/r/gromacs.git"
- [[ $PV = 9999 ]] && EGIT_BRANCH="master" || EGIT_BRANCH="release-${PV:0:1}-${PV:2:1}"
- inherit git-r3
- KEYWORDS=""
-else
- SRC_URI="ftp://ftp.gromacs.org/pub/${PN}/${PN}-${PV/_/-}.tar.gz
- test? ( http://gerrit.gromacs.org/download/regressiontests-${PV}.tar.gz )"
- KEYWORDS="~alpha ~amd64 ~arm ~ppc64 ~sparc ~x86 ~amd64-linux ~x86-linux ~x64-macos ~x86-macos"
-fi
-
-ACCE_IUSE="cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2"
-
-DESCRIPTION="The ultimate molecular dynamics simulation package"
-HOMEPAGE="http://www.gromacs.org/"
-
-# see COPYING for details
-# http://repo.or.cz/w/gromacs.git/blob/HEAD:/COPYING
-# base, vmd plugins, fftpack from numpy, blas/lapck from netlib, memtestG80 library, mpi_thread lib
-LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )"
-SLOT="0/${PV}"
-IUSE="X blas boost cuda +doc -double-precision +fftw lapack mkl mpi +offensive openmp python +single-precision test +threads +tng ${ACCE_IUSE}"
-
-CDEPEND="
- X? (
- x11-libs/libX11
- x11-libs/libSM
- x11-libs/libICE
- )
- blas? ( virtual/blas )
- boost? ( >=dev-libs/boost-1.55 )
- cuda? ( >=dev-util/nvidia-cuda-toolkit-4.2.9-r1 )
- fftw? ( sci-libs/fftw:3.0 )
- lapack? ( virtual/lapack )
- mkl? ( sci-libs/mkl )
- mpi? ( virtual/mpi )
- python? (
- dev-python/numpy[${PYTHON_USEDEP}]
- dev-python/sip[${PYTHON_USEDEP}]
- )
- "
-DEPEND="${CDEPEND}
- virtual/pkgconfig
- doc? (
- app-doc/doxygen
- dev-texlive/texlive-latex
- dev-texlive/texlive-latexextra
- media-gfx/imagemagick
- )"
-RDEPEND="${CDEPEND}"
-
-REQUIRED_USE="
- || ( single-precision double-precision )
- cuda? ( single-precision )
- mkl? ( !blas !fftw !lapack )
- python? ( ${PYTHON_REQUIRED_USE} )
- "
-
-DOCS=( AUTHORS README )
-
-if [[ ${PV} != *9999 ]]; then
- S="${WORKDIR}/${PN}-${PV/_/-}"
-fi
-
-pkg_pretend() {
- [[ $(gcc-version) == "4.1" ]] && die "gcc 4.1 is not supported by gromacs"
- use openmp && ! tc-has-openmp && \
- die "Please switch to an openmp compatible compiler"
-}
-
-pkg_setup() {
- use python && python-single-r1_pkg_setup
-}
-
-src_unpack() {
- if [[ ${PV} != *9999 ]]; then
- default
- else
- if use python; then
- EGIT_REPO_URI="git://biod.pnpi.spb.ru/alexxy/gromacs.git"
- EGIT_BRANCH="pygromacs_v2"
- fi
- git-r3_src_unpack
- if use test; then
- EGIT_REPO_URI="git://git.gromacs.org/regressiontests.git" \
- EGIT_BRANCH="${EGIT_BRANCH}" \
- EGIT_CHECKOUT_DIR="${WORKDIR}/regressiontests"\
- git-r3_src_unpack
- fi
- fi
-}
-
-src_prepare() {
- #notes/todos
- # -on apple: there is framework support
-
- cmake-utils_src_prepare
-
- use cuda && cuda_src_prepare
-
- GMX_DIRS=""
- use single-precision && GMX_DIRS+=" float"
- use double-precision && GMX_DIRS+=" double"
-
- if use test; then
- for x in ${GMX_DIRS}; do
- mkdir -p "${WORKDIR}/${P}_${x}" || die
- cp -al "${WORKDIR}/regressiontests"* "${WORKDIR}/${P}_${x}/tests" || die
- done
- fi
-
- DOC_CONTENTS="Gromacs can use sci-chemistry/vmd to read additional file formats"
-}
-
-src_configure() {
- local mycmakeargs_pre=( ) extra fft_opts=( )
-
- #go from slowest to fastest acceleration
- local acce="None"
- use cpu_flags_x86_sse2 && acce="SSE2"
- use cpu_flags_x86_sse4_1 && acce="SSE4.1"
- use cpu_flags_x86_fma4 && acce="AVX_128_FMA"
- use cpu_flags_x86_avx && acce="AVX_256"
- use cpu_flags_x86_avx2 && acce="AVX2_256"
-
- #to create man pages, build tree binaries are executed (bug #398437)
- [[ ${CHOST} = *-darwin* ]] && \
- extra+=" -DCMAKE_BUILD_WITH_INSTALL_RPATH=OFF"
-
- if use fftw; then
- fft_opts=( -DGMX_FFT_LIBRARY=fftw3 )
- elif use mkl && has_version "=sci-libs/mkl-10*"; then
- fft_opts=( -DGMX_FFT_LIBRARY=mkl
- -DMKL_INCLUDE_DIR="${MKLROOT}/include"
- -DMKL_LIBRARIES="$(echo /opt/intel/mkl/10.0.5.025/lib/*/libmkl.so);$(echo /opt/intel/mkl/10.0.5.025/lib/*/libiomp*.so)"
- )
- elif use mkl; then
- local bits=$(get_libdir)
- fft_opts=( -DGMX_FFT_LIBRARY=mkl
- -DMKL_INCLUDE_DIR="$(echo /opt/intel/*/mkl/include)"
- -DMKL_LIBRARIES="$(echo /opt/intel/*/mkl/lib/*${bits/lib}/libmkl_rt.so)"
- )
- else
- fft_opts=( -DGMX_FFT_LIBRARY=fftpack )
- fi
-
- mycmakeargs_pre+=(
- "${fft_opts[@]}"
- $(cmake-utils_use X GMX_X11)
- $(cmake-utils_use blas GMX_EXTERNAL_BLAS)
- $(cmake-utils_use lapack GMX_EXTERNAL_LAPACK)
- $(cmake-utils_use openmp GMX_OPENMP)
- $(cmake-utils_use offensive GMX_COOL_QUOTES)
- $(cmake-utils_use boost GMX_EXTERNAL_BOOST)
- $(cmake-utils_use python GMX_PYTHON_BINDINGS)
- $(cmake-utils_use tng GMX_USE_TNG)
- $(cmake-utils_use doc GMX_BUILD_MANUAL)
- -DGMX_DEFAULT_SUFFIX=off
- -DGMX_SIMD="$acce"
- -DGMX_LIB_INSTALL_DIR="$(get_libdir)"
- -DGMX_VMD_PLUGIN_PATH="${EPREFIX}/usr/$(get_libdir)/vmd/plugins/*/molfile/"
- -DGMX_X86_AVX_GCC_MASKLOAD_BUG=OFF
- -DGMX_USE_GCC44_BUG_WORKAROUND=OFF
- -DBUILD_TESTING=OFF
- -DGMX_BUILD_UNITTESTS=OFF
- ${extra}
- )
-
- for x in ${GMX_DIRS}; do
- einfo "Configuring for ${x} precision"
- local suffix=""
- #if we build single and double - double is suffixed
- use double-precision && use single-precision && \
- [[ ${x} = "double" ]] && suffix="_d"
- local p
- [[ ${x} = "double" ]] && p="-DGMX_DOUBLE=ON" || p="-DGMX_DOUBLE=OFF"
- local cuda=( "-DGMX_GPU=OFF" )
- [[ ${x} = "float" ]] && use cuda && \
- cuda=( -DGMX_GPU=ON )
- mycmakeargs=(
- ${mycmakeargs_pre[@]} ${p}
- -DGMX_MPI=OFF
- $(cmake-utils_use threads GMX_THREAD_MPI)
- "${cuda[@]}"
- -DGMX_OPENMM=OFF
- "$(use test && echo -DREGRESSIONTEST_PATH="${WORKDIR}/${P}_${x}/tests")"
- -DGMX_BINARY_SUFFIX="${suffix}"
- -DGMX_LIBS_SUFFIX="${suffix}"
- )
- BUILD_DIR="${WORKDIR}/${P}_${x}" cmake-utils_src_configure
- [[ ${CHOST} != *-darwin* ]] || \
- sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/' "${WORKDIR}/${P}_${x}/gentoo_rules.cmake" || die
- use mpi || continue
- einfo "Configuring for ${x} precision with mpi"
- mycmakeargs=(
- ${mycmakeargs_pre[@]} ${p}
- -DGMX_THREAD_MPI=OFF
- -DGMX_MPI=ON ${cuda}
- -DGMX_OPENMM=OFF
- -DGMX_BUILD_MDRUN_ONLY=ON
- -DBUILD_SHARED_LIBS=OFF
- -DGMX_BUILD_MANUAL=OFF
- -DGMX_BINARY_SUFFIX="_mpi${suffix}"
- -DGMX_LIBS_SUFFIX="_mpi${suffix}"
- )
- BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" CC="mpicc" cmake-utils_src_configure
- [[ ${CHOST} != *-darwin* ]] || \
- sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/' "${WORKDIR}/${P}_${x}_mpi/gentoo_rules.cmake" || die
- done
-}
-
-src_compile() {
- for x in ${GMX_DIRS}; do
- einfo "Compiling for ${x} precision"
- BUILD_DIR="${WORKDIR}/${P}_${x}"\
- cmake-utils_src_compile
- # not 100% necessary for rel ebuilds as available from website
- if use doc; then
- BUILD_DIR="${WORKDIR}/${P}_${x}"\
- cmake-utils_src_compile manual
- fi
- use mpi || continue
- einfo "Compiling for ${x} precision with mpi"
- BUILD_DIR="${WORKDIR}/${P}_${x}_mpi"\
- cmake-utils_src_compile
- done
-}
-
-src_test() {
- for x in ${GMX_DIRS}; do
- BUILD_DIR="${WORKDIR}/${P}_${x}"\
- cmake-utils_src_make check
- done
-}
-
-src_install() {
- for x in ${GMX_DIRS}; do
- BUILD_DIR="${WORKDIR}/${P}_${x}" \
- cmake-utils_src_install
- if use doc; then
- newdoc "${WORKDIR}/${P}_${x}"/docs/manual/gromacs.pdf "${PN}-manual-${PV}.pdf"
- fi
- use mpi || continue
- BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" \
- cmake-utils_src_install
- done
-
- if use tng; then
- insinto /usr/include/tng
- doins src/external/tng_io/include/tng/*h
- fi
- # drop unneeded stuff
- rm "${ED}"usr/bin/GMXRC* || die
- for x in "${ED}"usr/bin/gmx-completion-*.bash ; do
- local n=${x##*/gmx-completion-}
- n="${n%.bash}"
- cat "${ED}"usr/bin/gmx-completion.bash "$x" > "${T}/${n}" || die
- newbashcomp "${T}"/"${n}" "${n}"
- done
- rm "${ED}"usr/bin/gmx-completion*.bash || die
- readme.gentoo_create_doc
-}
-
-pkg_postinst() {
- einfo
- einfo "Please read and cite:"
- einfo "Gromacs 4, J. Chem. Theory Comput. 4, 435 (2008). "
- einfo "http://dx.doi.org/10.1021/ct700301q"
- einfo
- readme.gentoo_print_elog
-}
diff --git a/sci-chemistry/gromacs/metadata.xml b/sci-chemistry/gromacs/metadata.xml
deleted file mode 100644
index 753027d..0000000
--- a/sci-chemistry/gromacs/metadata.xml
+++ /dev/null
@@ -1,22 +0,0 @@
-<?xml version="1.0" encoding="UTF-8"?>
-<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
-<pkgmetadata>
- <maintainer type="person">
- <email>ottxor@gentoo.org</email>
- <name>Christoph Junghans</name>
- </maintainer>
- <maintainer type="project">
- <email>sci-chemistry@gentoo.org</email>
- <name>Gentoo Chemistry Project</name>
- </maintainer>
- <use>
- <flag name="cuda">Enable cuda non-bonded kernels</flag>
- <flag name="double-precision">More precise calculations at the expense of speed</flag>
- <flag name="single-precision">Single precision version of gromacs (default)</flag>
- <flag name="boost">Enable external boost library</flag>
- <flag name="tng">Enable new trajectory format - tng</flag>
- <!-- acceleration optimization flags -->
- <flag name="offensive">Enable gromacs partly offensive quotes</flag>
- <flag name="mkl">Use <pkg>sci-libs/mkl</pkg> for fft, blas, lapack routines</flag>
- </use>
-</pkgmetadata>