The FreeBSD Ports Archive
FreeBSD science  : ghemical
Ghemical is a computational chemistry software package
Ghemical is a computational chemistry software package,
Ghemical relies on external code to provide the quantum-mechanical calculations.
Semi-empirical methods MNDO, MINDO/3, AM1 and PM3 come from the MOPAC7 package,
and are included in the source distribution. The
MPQC package (GNU GPL) is used to provide ab initio methods.
http://www.uku.fi/~thassine/projects/ghemical/
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ghemical history
v. 1.23
date: 2007/07/14 10:33:14; author: maho; state: Exp; lines: +1 -4
Now we use USE_FORTRAN=yes to use FORTRAN compiler.
v. 1.22
date: 2007/05/19 20:22:10; author: flz; state: Exp; lines: +1 -1
- Welcome X.org 7.2 \o/.
- Set X11BASE to ${LOCALBASE} for recent ${OSVERSION}.
- Bump PORTREVISION for ports intalling files in ${X11BASE}.
v. 1.21
date: 2007/01/17 04:42:46; author: maho; state: Exp; lines: +11 -4
* Migrate to gfortran.
* Bump port revision.
* gamess output support.
v. 1.20
date: 2006/12/12 08:30:32; author: rafan; state: Exp; lines: +2 -1
- Fix build
Approved by: maho (maintainer, implicit)
v. 1.19
date: 2006/11/30 04:39:29; author: maho; state: Exp; lines: +1 -1
Update to 2.10.
v. 1.18
date: 2006/07/13 11:43:45; author: maho; state: Exp; lines: +2 -1
Fix build dependency
Submitted by: Vladimir Chukharev
v. 1.17
date: 2006/07/03 07:51:24; author: maho; state: Exp; lines: +11 -26
Update to 2.01
v. 1.16
date: 2006/05/28 09:02:46; author: maho; state: Exp; lines: +2 -1
- change mirror
- fix http://people.freebsd.org/~fenner/portsurvey/science.html#ghemical
PR: 97833
Submitted by: Martin Wilke
v. 1.15
date: 2006/05/13 04:14:55; author: edwin; state: Exp; lines: +0 -1
Remove USE_REINPLACE from all categories starting with S
v. 1.14
date: 2006/03/07 08:27:32; author: ade; state: Exp; lines: +1 -1
Bump PORTREVISION on glib12/gtk12 consumer ports to ease the upgrade path.
Discussed with: kris
Approved by: portmgr (implicit)
v. 1.13
date: 2006/02/23 10:38:49; author: ade; state: Exp; lines: +1 -1
Conversion to a single libtool environment.
Approved by: portmgr (kris)
v. 1.12
date: 2006/01/12 12:54:26; author: sem; state: Exp; lines: +1 -0
- Update graphics/libglut to 6.4.1.
- Shared lib version and PORTREVISION bumb for all affected ports.
While I'm here:
- Remove USE_MESA knob where it was (35 ports).
It marked as depricated for 2 years.
PR: ports/90247
Submitted by: Ermal Lu?i
v. 1.11
date: 2005/11/15 06:50:52; author: ade; state: Exp; lines: +1 -1
Mass-conversion to the USE_AUTOTOOLS New World Order. The code present
in bsd.autotools.mk essentially makes this a no-op given that all the
old variables set a USE_AUTOTOOLS_COMPAT variable, which is parsed in
exactly the same way as USE_AUTOTOOLS itself.
Moreover, USE_AUTOTOOLS has already been extensively tested by the GNOME
team -- all GNOME 2.12.x ports use it.
Preliminary documentation can be found at:
http://people.FreeBSD.org/~ade/autotools.txt
which is in the process of being SGMLized before introduction into the
Porters Handbook.
Light blue touch-paper. Run.
v. 1.10
date: 2005/05/31 07:26:49; author: pav; state: Exp; lines: +1 -1
- Change last few occurences of USE_GTK=yes to USE_GNOME=gtk12
Approved by: portmgr (marcus)
v. 1.9
date: 2005/01/30 07:54:08; author: maho; state: Exp; lines: +0 -4
Unbreak for FreeBSD >=5.x
Submitted by: linimon
v. 1.8
date: 2004/09/18 17:23:31; author: kris; state: Exp; lines: +7 -1
BROKEN on 5.x: Does not compile
Approved by: portmgr (self)
v. 1.7
date: 2004/03/14 06:17:17; author: ade; state: Exp; lines: +0 -1
Whoa there, boy, that's a mighty big commit y'all have there...
Begin autotools sanitization sequence by requiring ports to explicitly
specify which version of {libtool,autoconf,automake} they need, erasing
the concept of a "system default".
For ports-in-waiting:
USE_LIBTOOL=YES -> USE_LIBTOOL_VER=13
USE_AUTOCONF=YES -> USE_AUTOCONF_VER=213
USE_AUTOMAKE=YES -> USE_AUTOMAKE_VER=14
Ports attempting to use the old style system after June 1st 2004 will be
sorely disappointed.
v. 1.6
date: 2004/03/06 21:50:13; author: maho; state: Exp; lines: +7 -3
1) some cleanups and enhancements
2) sorry I didn't mention your PR
PR: 63366
Submitted by: Vladimir I. Chukharev
v. 1.5
date: 2004/02/27 23:00:52; author: maho; state: Exp; lines: +4 -7
update to 1.01 and unbreak
Submitted by: kris via bento
v. 1.4
date: 2004/02/23 00:35:23; author: kris; state: Exp; lines: +3 -7
This is broken on 4.x as well.
v. 1.3
date: 2004/02/17 22:32:01; author: kris; state: Exp; lines: +7 -1
BROKEN on 5.x: does not compile
v. 1.2
date: 2004/02/04 05:08:41; author: marcus; state: Exp; lines: +1 -0
Bump PORTREVISION on all ports that depend on gettext to aid with upgrading.
(Part 1)
v. 1.1
date: 2003/05/04 02:33:51; author: maho; state: Exp;
Add new port science/ghemical
a computational chemistry software package
=============================================================================
v. 1.23
date: 2007/07/14 10:33:14; author: maho; state: Exp; lines: +1 -4
Now we use USE_FORTRAN=yes to use FORTRAN compiler.
v. 1.22
date: 2007/05/19 20:22:10; author: flz; state: Exp; lines: +1 -1
- Welcome X.org 7.2 \o/.
- Set X11BASE to ${LOCALBASE} for recent ${OSVERSION}.
- Bump PORTREVISION for ports intalling files in ${X11BASE}.
v. 1.21
date: 2007/01/17 04:42:46; author: maho; state: Exp; lines: +11 -4
* Migrate to gfortran.
* Bump port revision.
* gamess output support.
v. 1.20
date: 2006/12/12 08:30:32; author: rafan; state: Exp; lines: +2 -1
- Fix build
Approved by: maho (maintainer, implicit)
v. 1.19
date: 2006/11/30 04:39:29; author: maho; state: Exp; lines: +1 -1
Update to 2.10.
v. 1.18
date: 2006/07/13 11:43:45; author: maho; state: Exp; lines: +2 -1
Fix build dependency
Submitted by: Vladimir Chukharev
v. 1.17
date: 2006/07/03 07:51:24; author: maho; state: Exp; lines: +11 -26
Update to 2.01
v. 1.16
date: 2006/05/28 09:02:46; author: maho; state: Exp; lines: +2 -1
- change mirror
- fix http://people.freebsd.org/~fenner/portsurvey/science.html#ghemical
PR: 97833
Submitted by: Martin Wilke
v. 1.15
date: 2006/05/13 04:14:55; author: edwin; state: Exp; lines: +0 -1
Remove USE_REINPLACE from all categories starting with S
v. 1.14
date: 2006/03/07 08:27:32; author: ade; state: Exp; lines: +1 -1
Bump PORTREVISION on glib12/gtk12 consumer ports to ease the upgrade path.
Discussed with: kris
Approved by: portmgr (implicit)
v. 1.13
date: 2006/02/23 10:38:49; author: ade; state: Exp; lines: +1 -1
Conversion to a single libtool environment.
Approved by: portmgr (kris)
v. 1.12
date: 2006/01/12 12:54:26; author: sem; state: Exp; lines: +1 -0
- Update graphics/libglut to 6.4.1.
- Shared lib version and PORTREVISION bumb for all affected ports.
While I'm here:
- Remove USE_MESA knob where it was (35 ports).
It marked as depricated for 2 years.
PR: ports/90247
Submitted by: Ermal Lu?i
v. 1.11
date: 2005/11/15 06:50:52; author: ade; state: Exp; lines: +1 -1
Mass-conversion to the USE_AUTOTOOLS New World Order. The code present
in bsd.autotools.mk essentially makes this a no-op given that all the
old variables set a USE_AUTOTOOLS_COMPAT variable, which is parsed in
exactly the same way as USE_AUTOTOOLS itself.
Moreover, USE_AUTOTOOLS has already been extensively tested by the GNOME
team -- all GNOME 2.12.x ports use it.
Preliminary documentation can be found at:
http://people.FreeBSD.org/~ade/autotools.txt
which is in the process of being SGMLized before introduction into the
Porters Handbook.
Light blue touch-paper. Run.
v. 1.10
date: 2005/05/31 07:26:49; author: pav; state: Exp; lines: +1 -1
- Change last few occurences of USE_GTK=yes to USE_GNOME=gtk12
Approved by: portmgr (marcus)
v. 1.9
date: 2005/01/30 07:54:08; author: maho; state: Exp; lines: +0 -4
Unbreak for FreeBSD >=5.x
Submitted by: linimon
v. 1.8
date: 2004/09/18 17:23:31; author: kris; state: Exp; lines: +7 -1
BROKEN on 5.x: Does not compile
Approved by: portmgr (self)
v. 1.7
date: 2004/03/14 06:17:17; author: ade; state: Exp; lines: +0 -1
Whoa there, boy, that's a mighty big commit y'all have there...
Begin autotools sanitization sequence by requiring ports to explicitly
specify which version of {libtool,autoconf,automake} they need, erasing
the concept of a "system default".
For ports-in-waiting:
USE_LIBTOOL=YES -> USE_LIBTOOL_VER=13
USE_AUTOCONF=YES -> USE_AUTOCONF_VER=213
USE_AUTOMAKE=YES -> USE_AUTOMAKE_VER=14
Ports attempting to use the old style system after June 1st 2004 will be
sorely disappointed.
v. 1.6
date: 2004/03/06 21:50:13; author: maho; state: Exp; lines: +7 -3
1) some cleanups and enhancements
2) sorry I didn't mention your PR
PR: 63366
Submitted by: Vladimir I. Chukharev
v. 1.5
date: 2004/02/27 23:00:52; author: maho; state: Exp; lines: +4 -7
update to 1.01 and unbreak
Submitted by: kris via bento
v. 1.4
date: 2004/02/23 00:35:23; author: kris; state: Exp; lines: +3 -7
This is broken on 4.x as well.
v. 1.3
date: 2004/02/17 22:32:01; author: kris; state: Exp; lines: +7 -1
BROKEN on 5.x: does not compile
v. 1.2
date: 2004/02/04 05:08:41; author: marcus; state: Exp; lines: +1 -0
Bump PORTREVISION on all ports that depend on gettext to aid with upgrading.
(Part 1)
v. 1.1
date: 2003/05/04 02:33:51; author: maho; state: Exp;
Add new port science/ghemical
a computational chemistry software package
=============================================================================
v. 1.23
date: 2007/07/14 10:33:14; author: maho; state: Exp; lines: +1 -4
Now we use USE_FORTRAN=yes to use FORTRAN compiler.
v. 1.22
date: 2007/05/19 20:22:10; author: flz; state: Exp; lines: +1 -1
- Welcome X.org 7.2 \o/.
- Set X11BASE to ${LOCALBASE} for recent ${OSVERSION}.
- Bump PORTREVISION for ports intalling files in ${X11BASE}.
v. 1.21
date: 2007/01/17 04:42:46; author: maho; state: Exp; lines: +11 -4
* Migrate to gfortran.
* Bump port revision.
* gamess output support.
v. 1.20
date: 2006/12/12 08:30:32; author: rafan; state: Exp; lines: +2 -1
- Fix build
Approved by: maho (maintainer, implicit)
v. 1.19
date: 2006/11/30 04:39:29; author: maho; state: Exp; lines: +1 -1
Update to 2.10.
v. 1.18
date: 2006/07/13 11:43:45; author: maho; state: Exp; lines: +2 -1
Fix build dependency
Submitted by: Vladimir Chukharev
v. 1.17
date: 2006/07/03 07:51:24; author: maho; state: Exp; lines: +11 -26
Update to 2.01
v. 1.16
date: 2006/05/28 09:02:46; author: maho; state: Exp; lines: +2 -1
- change mirror
- fix http://people.freebsd.org/~fenner/portsurvey/science.html#ghemical
PR: 97833
Submitted by: Martin Wilke
v. 1.15
date: 2006/05/13 04:14:55; author: edwin; state: Exp; lines: +0 -1
Remove USE_REINPLACE from all categories starting with S
v. 1.14
date: 2006/03/07 08:27:32; author: ade; state: Exp; lines: +1 -1
Bump PORTREVISION on glib12/gtk12 consumer ports to ease the upgrade path.
Discussed with: kris
Approved by: portmgr (implicit)
v. 1.13
date: 2006/02/23 10:38:49; author: ade; state: Exp; lines: +1 -1
Conversion to a single libtool environment.
Approved by: portmgr (kris)
v. 1.12
date: 2006/01/12 12:54:26; author: sem; state: Exp; lines: +1 -0
- Update graphics/libglut to 6.4.1.
- Shared lib version and PORTREVISION bumb for all affected ports.
While I'm here:
- Remove USE_MESA knob where it was (35 ports).
It marked as depricated for 2 years.
PR: ports/90247
Submitted by: Ermal Lu?i
v. 1.11
date: 2005/11/15 06:50:52; author: ade; state: Exp; lines: +1 -1
Mass-conversion to the USE_AUTOTOOLS New World Order. The code present
in bsd.autotools.mk essentially makes this a no-op given that all the
old variables set a USE_AUTOTOOLS_COMPAT variable, which is parsed in
exactly the same way as USE_AUTOTOOLS itself.
Moreover, USE_AUTOTOOLS has already been extensively tested by the GNOME
team -- all GNOME 2.12.x ports use it.
Preliminary documentation can be found at:
http://people.FreeBSD.org/~ade/autotools.txt
which is in the process of being SGMLized before introduction into the
Porters Handbook.
Light blue touch-paper. Run.
v. 1.10
date: 2005/05/31 07:26:49; author: pav; state: Exp; lines: +1 -1
- Change last few occurences of USE_GTK=yes to USE_GNOME=gtk12
Approved by: portmgr (marcus)
v. 1.9
date: 2005/01/30 07:54:08; author: maho; state: Exp; lines: +0 -4
Unbreak for FreeBSD >=5.x
Submitted by: linimon
v. 1.8
date: 2004/09/18 17:23:31; author: kris; state: Exp; lines: +7 -1
BROKEN on 5.x: Does not compile
Approved by: portmgr (self)
v. 1.7
date: 2004/03/14 06:17:17; author: ade; state: Exp; lines: +0 -1
Whoa there, boy, that's a mighty big commit y'all have there...
Begin autotools sanitization sequence by requiring ports to explicitly
specify which version of {libtool,autoconf,automake} they need, erasing
the concept of a "system default".
For ports-in-waiting:
USE_LIBTOOL=YES -> USE_LIBTOOL_VER=13
USE_AUTOCONF=YES -> USE_AUTOCONF_VER=213
USE_AUTOMAKE=YES -> USE_AUTOMAKE_VER=14
Ports attempting to use the old style system after June 1st 2004 will be
sorely disappointed.
v. 1.6
date: 2004/03/06 21:50:13; author: maho; state: Exp; lines: +7 -3
1) some cleanups and enhancements
2) sorry I didn't mention your PR
PR: 63366
Submitted by: Vladimir I. Chukharev
v. 1.5
date: 2004/02/27 23:00:52; author: maho; state: Exp; lines: +4 -7
update to 1.01 and unbreak
Submitted by: kris via bento
v. 1.4
date: 2004/02/23 00:35:23; author: kris; state: Exp; lines: +3 -7
This is broken on 4.x as well.
v. 1.3
date: 2004/02/17 22:32:01; author: kris; state: Exp; lines: +7 -1
BROKEN on 5.x: does not compile
v. 1.2
date: 2004/02/04 05:08:41; author: marcus; state: Exp; lines: +1 -0
Bump PORTREVISION on all ports that depend on gettext to aid with upgrading.
(Part 1)
v. 1.1
date: 2003/05/04 02:33:51; author: maho; state: Exp;
Add new port science/ghemical
a computational chemistry software package
=============================================================================
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