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sci-chemistry/gamess

A powerful quantum chemistry package

Screenshots

  • gamess-20180930.3
    ~amd64 ~x86
    mpi msucc neo openmp pax_kernel qmmm-tinker vb2000

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    Overlay: science (layman)

ChangeLog

commit 757220cb559ce9a264be428b525af9ca50f47feb
Author: Andrew Savchenko <bircoph@gentoo.org>
Date: Sun Oct 28 02:48:10 2018 +0300

sci-chemistry/gamess: fix openmp support detection

tc-has-openmp checks C compiler for openmp support. While in most
cases Fortran compiler with have this support as well if C one
has, we need to check Fortran compiler explicitely to be absolutely
sure. fortran-2 eclass has FORTRAN_NEED_OPENMP variable for such
check to be performed.

Signed-off-by: Andrew Savchenko <bircoph@gentoo.org>
Package-Manager: Portage-2.3.51, Repoman-2.3.11

commit 243e204391a21eb4520f069be98359de9ecac556
Author: Andrew Savchenko <bircoph@gentoo.org>
Date: Thu Oct 25 01:27:27 2018 +0300

sci-chemistry/gamess: add memory check for USE=msucc

Signed-off-by: Andrew Savchenko <bircoph@gentoo.org>
Package-Manager: Portage-2.3.51, Repoman-2.3.11

commit 9770d9a78d9f1fcb5c003b1b0a2ae8114f0db707
Author: Andrew Savchenko <bircoph@gentoo.org>
Date: Wed Oct 24 17:52:39 2018 +0300

sci-chemistry/gamess: remove old

Old version sources are no longer reachable.

Signed-off-by: Andrew Savchenko <bircoph@gentoo.org>
Package-Manager: Portage-2.3.51, Repoman-2.3.11

commit 91c6f2af341a0c3d7c900bcbd7a8826279541ef5
Author: Andrew Savchenko <bircoph@gentoo.org>
Date: Wed Oct 24 17:50:12 2018 +0300

sci-chemistry/gamess: version bump

- Update for September 30, 2018 R3 release.
- Add optional openmp support.
- Optionally enable vb2000 and msucc solvers.
MSUCC is not well tested yet and requires lots of RAM.

Signed-off-by: Andrew Savchenko <bircoph@gentoo.org>
Package-Manager: Portage-2.3.51, Repoman-2.3.11

commit bce61aa3e4fe85fe411df858eb30ebe72a3a8f88
Author: Justin Lecher <jlec@gentoo.org>
Date: Sat Nov 18 20:39:44 2017 +0000

Consistently ident with tabs

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

commit f69e73182fc7cdc6c600a72fceb88ae1626db25d
Author: Justin Lecher <jlec@gentoo.org>
Date: Sat Feb 25 16:50:59 2017 +0000

Drop leftover from CVS in HEADER

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

commit e029e10aab03f2f3c2acf03e9048090f1f22f559
Author: Justin Lecher <jlec@gentoo.org>
Date: Fri Feb 3 16:43:25 2017 +0000

Drop all non *86 KEYWORDS

I heavily doubt we are supporting any other architecture.
If I am wrong, please file a bug and I will add back the KEYWORDS

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

commit c4f97bbea166efdc1ce7d92cfcc71db83743468c
Author: Alexey Shvetsov <alexxy@gentoo.org>
Date: Tue Nov 29 11:47:48 2016 +0300

sci-chemistry/gamess: Update install info

Package-Manager: portage-2.3.0

commit 95cf7846a9ea6fb89107b90286f560a69fd8a251
Author: Alexey Shvetsov <alexxy@gentoo.org>
Date: Tue Nov 29 11:38:18 2016 +0300

sci-chemistry/gamess: Update gamess version. Clean old ones

Package-Manager: portage-2.3.0

commit e9fc59e7cc0b16c130f16ff22fc3242f1fe3333b
Author: Alexey Shvetsov <alexxy@gentoo.org>
Date: Thu May 26 12:17:53 2016 +0300

sci-chemistry/gamess: Version bump

BugID #439908

Package-Manager: portage-2.3.0_rc1

commit 057a98c5e6346d6696fcc7b0ec8fefc9e826245f
Author: Justin Lecher <jlec@gentoo.org>
Date: Mon Jan 25 09:53:09 2016 +0100

metadata.xml: Set type

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

commit b9d823e1ea1018d1356a0c18a083eab4d5ea6d8d
Author: Justin Lecher <jlec@gentoo.org>
Date: Mon Jan 25 09:50:12 2016 +0100

metadata.xml: convert hard -> proj

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

commit 2ef24e800910be3786e23a31a0217ba0f38659f8
Author: Justin Lecher <jlec@gentoo.org>
Date: Thu Jan 7 15:10:39 2016 +0100

Drop ChangeLogs in favour of commit messages

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

commit c8cb672ae2057aab93c777e39584b81fa90f1e9e
Author: Justin Lecher <jlec@gentoo.org>
Date: Wed Sep 23 13:37:28 2015 +0200

sci-chemistry/gamess: Bump to EAPI=5

Package-Manager: portage-2.2.21
Signed-off-by: Justin Lecher <jlec@gentoo.org>

commit f8113b535c57b6c97c37e69d6741c1dee8318ce1
Author: Justin Lecher <jlec@gentoo.org>
Date: Wed Sep 23 12:37:25 2015 +0200

Drop unnecessary die from doins

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

commit 5a5f3b2bd575dc22634b0021d7b424fdaa1f37d4
Author: Justin Lecher <jlec@gentoo.org>
Date: Wed Sep 23 12:36:30 2015 +0200

Drop unnecessary die from dodoc

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

commit 6271f0c55cbb6af7fe88ae1ec9d7dbdedd562565
Author: Justin Lecher <jlec@gentoo.org>
Date: Mon Aug 17 08:53:12 2015 +0200

Convert all $Header$ to $Id$ tags as it has be done in gentoo.git

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

commit a891336052fb27fd9f3f82e33c30f0984f50ea54
Author: Justin Lecher <jlec@gentoo.org>
Date: Sun Jun 21 12:25:27 2015 +0200

Revert "Gentoo does https by default now"

This reverts commit 98718494343af4990facdefb0033471686e975a6.

commit 98718494343af4990facdefb0033471686e975a6
Author: Justin Lecher <jlec@gentoo.org>
Date: Sun Jun 21 12:14:25 2015 +0200

Gentoo does https by default now

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

commit 1b9a1a664fe4a1e2515c3eedc842f0231dc0fcec
Author: Justin Lecher <jlec@gentoo.org>
Date: Thu Jan 30 09:10:53 2014 +0100

Sanitize ebuild header

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

commit b561c60185fe75c78db8158f367a4b4eb8cbd9a7
Author: Reinis Danne <rei4dan@gmail.com>
Date: Sun Sep 29 19:22:03 2013 +0300

sci-chemistry/gamess: Update Manifest

commit 81dd3085772aa83b590f20538b1ea60eaf9f24df
Author: Reinis Danne <rei4dan@gmail.com>
Date: Sun Sep 29 19:10:53 2013 +0300

sci-chemistry/gamess: Bump to 20130501.1

commit a59a6ec3a02d8299e8de47fa78094f580a407ee0
Author: Justin Lecher <jlec@gentoo.org>
Date: Wed Feb 27 18:01:18 2013 +0100

sci-chemistry/gamess: Use PKG_CONFIG instead of generic pkg-config

Package-Manager: portage-2.2.0_alpha163

commit dfc9f04fcc4c16c5d7c860545ce3c73409a7f2fb
Author: Reinis Danne <rei4dan@gmail.com>
Date: Sat Oct 27 19:59:45 2012 +0300

gamess: Version bump to 20120501.1

commit 81b54c64eb7bd123fec67ef18f1ced87c517f632
Author: Alexey Shvetsov <alexxy@gentoo.org>
Date: Fri Feb 20 12:54:07 2009 +0300

Moved to tree

commit 6d3ae8691ccaed36b8321eada7f8b8d6eeeb0085
Author: Alexey Shvetsov <alexxy@gentoo.org>
Date: Fri Feb 20 02:36:04 2009 +0300

GAMESS - Version bump
(Portage version: 2.2_rc23/git/Linux x86_64)
(Signed Manifest commit)