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Port details
psi3 Electronic structure programs for high-accuracy computations
3.4.0_4 science Deleted on this many watch lists=0 search for ports that depend on this port Find issues related to this port Report an issue related to this port View this port on Repology. pkg-fallout 3.4.0_4Version of this port present on the latest quarterly branch.
Broken BROKEN: Fails to build
Deprecated DEPRECATED: Not staged. See http://lists.freebsd.org/pipermail/freebsd-ports-announce/2014-May/000080.html
Expired This port expired on: 2014-08-31
Ignore IGNORE: is marked as broken: Fails to build
There is no maintainer for this port.
Any concerns regarding this port should be directed to the FreeBSD Ports mailing list via ports@FreeBSD.org search for ports maintained by this maintainer
Port Added: 2004-03-19 09:33:20
Last Update: 2014-09-02 10:07:50
SVN Revision: 366980
License: not specified in port
WWW:
http://www.psicode.org/
Description:
The PSI3 suite of quantum chemical programs is designed for efficient, high-accuracy calculations of properties of small to medium-sized molecules. The package's current capabilities include a variety of Hartree-Fock, coupled cluster, complete-active-space self-consistent-field, and multi-reference configuration interaction models. Molecular point-group symmetry is utilized throughout to maximize efficiency. * Arbitrarily high angular momentum levels in integrals and derivative integrals. (Up to k-type functions have been tested.) * Coupled cluster methods including CCSD and CCSD(T) with RHF, ROHF, UHF, and Brueckner orbitals. * Determinant-based CI including CASSCF, RAS-CI, and Full CI. * Multithreaded integral-direct SCF, MP2, and MP2-R12. * Excited state methods: CIS, CIS(D), RPA, and EOM-CCSD. * Analytic energy gradients for CCSD with RHF, ROHF, and UHF orbitals. * Coupled cluster linear response methods for static and dynamic polarizabilities and optical rotation. * Diagonal Born-Oppenheimer correction (DBOC) for RHF, ROHF, UHF, and CI wave functions. WWW: http://www.psicode.org/
Homepage    cgit ¦ GitHub ¦ GitHub ¦ GitLab ¦ SVNWeb

Manual pages:
FreshPorts has no man page information for this port.
pkg-plist: as obtained via: make generate-plist
There is no configure plist information for this port.
Dependency lines:
  • psi3>0:science/psi3
No installation instructions:
This port has been deleted.
PKGNAME: psi3
Flavors: there is no flavor information for this port.
distinfo:
There is no distinfo for this port.

No package information for this port in our database
Sometimes this happens. Not all ports have packages.
Dependencies
NOTE: FreshPorts displays only information on required and default dependencies. Optional dependencies are not covered.
Build dependencies:
  1. gfortran47 : lang/gcc
  2. gmake : devel/gmake
  3. as : devel/binutils
Runtime dependencies:
  1. gfortran47 : lang/gcc
Library dependencies:
  1. libblas.so : math/blas
  2. liblapack.so : math/lapack
There are no ports dependent upon this port

Configuration Options:
No options to configure
Options name:
N/A
FreshPorts was unable to extract/find any pkg message
Master Sites:
Expand this list (26 items)
Collapse this list.
  1. http://aarnet.dl.sourceforge.net/project/psicode/psi/3.4.0/
  2. http://distcache.FreeBSD.org/local-distfiles/maho/psi3/
  3. http://distcache.FreeBSD.org/ports-distfiles/psi3/
  4. http://distcache.eu.FreeBSD.org/local-distfiles/maho/psi3/
  5. http://distcache.us-east.FreeBSD.org/local-distfiles/maho/psi3/
  6. http://downloads.sourceforge.net/project/psicode/psi/3.4.0/
  7. http://freefr.dl.sourceforge.net/project/psicode/psi/3.4.0/
  8. http://garr.dl.sourceforge.net/project/psicode/psi/3.4.0/
  9. http://heanet.dl.sourceforge.net/project/psicode/psi/3.4.0/
  10. http://hivelocity.dl.sourceforge.net/project/psicode/psi/3.4.0/
  11. http://ignum.dl.sourceforge.net/project/psicode/psi/3.4.0/
  12. http://internode.dl.sourceforge.net/project/psicode/psi/3.4.0/
  13. http://iweb.dl.sourceforge.net/project/psicode/psi/3.4.0/
  14. http://jaist.dl.sourceforge.net/project/psicode/psi/3.4.0/
  15. http://kaz.dl.sourceforge.net/project/psicode/psi/3.4.0/
  16. http://kent.dl.sourceforge.net/project/psicode/psi/3.4.0/
  17. http://master.dl.sourceforge.net/project/psicode/psi/3.4.0/
  18. http://nchc.dl.sourceforge.net/project/psicode/psi/3.4.0/
  19. http://ncu.dl.sourceforge.net/project/psicode/psi/3.4.0/
  20. http://netcologne.dl.sourceforge.net/project/psicode/psi/3.4.0/
  21. http://sunet.dl.sourceforge.net/project/psicode/psi/3.4.0/
  22. http://superb-dca3.dl.sourceforge.net/project/psicode/psi/3.4.0/
  23. http://switch.dl.sourceforge.net/project/psicode/psi/3.4.0/
  24. http://tenet.dl.sourceforge.net/project/psicode/psi/3.4.0/
  25. http://ufpr.dl.sourceforge.net/project/psicode/psi/3.4.0/
  26. http://waix.dl.sourceforge.net/project/psicode/psi/3.4.0/
Collapse this list.

Number of commits found: 48

Commit History - (may be incomplete: for full details, see links to repositories near top of page)
CommitCreditsLog message
3.4.0_4
02 Sep 2014 10:07:50
Revision:366980Original commit files touched by this commit
bapt search for other commits by this committer
Remove non staged ports without pending PR from s*
3.4.0_4
29 Jul 2014 18:41:17
Revision:363371Original commit files touched by this commit Sanity Test Failure
adamw search for other commits by this committer
Convert a bunch of USE_BZIP2 to USES=tar:bzip2

Approved by:	portmgr (not really, but touches unstaged ports)
3.4.0_4
24 Jul 2014 16:33:10
Revision:362828Original commit files touched by this commit
bapt search for other commits by this committer
Reset maintainership for ports not staged with no pending PR

With hat:	portmgr
3.4.0_4
17 Jul 2014 08:57:51
Revision:362126Original commit files touched by this commit
olgeni search for other commits by this committer
Remove indefinite articles and trailing periods from COMMENT, plus
minor COMMENT typos and surrounding whitespace fixes. A few Makefiles
where not included as they contain Latin-1 characters that break
the Phabricator workflow. Categories P-S.

CR:		D422
Approved by:	portmgr (bapt)
3.4.0_4
16 Jul 2014 08:44:05
Revision:362053Original commit files touched by this commit
bapt search for other commits by this committer
Fix some non default LIB_DEPENDS

With hat:	portmgr
3.4.0_4
14 Jul 2014 18:42:04
Revision:361812Original commit files touched by this commit
bapt search for other commits by this committer
Modernize LIB_DEPENDS

With hat:	portmgr
3.4.0_4
25 Jun 2014 05:35:32
Revision:359185Original commit files touched by this commit
bapt search for other commits by this committer
Convert GMAKE to MAKE_CMD
Please note that lots of invocation of MAKE_CMD here are wrong as they do not
properly respect MAKE_ENV and friends

With hat:	portmgr
3.4.0_4
12 Apr 2014 22:00:08
Revision:351146Original commit files touched by this commit
antoine search for other commits by this committer
Mark broken: Fails to build

c++  -O2 -pipe -Wno-error=return-type -fno-strict-aliasing -DHAVE_CMATH=1
-DHAVE_CSTDIO=1 -DHAVE_CSTDLIB=1 -DHAVE_CSTRING=1 -DHAVE_CSTDDEF=1
-DHAVE_DECL_PUTENV=1 -DHAVE_PUTENV=1 -DHAVE_DECL_SETENV=1 -DHAVE_SETENV=1
-DHAVE_FUNC_ISINF=1   -I. -I../../../include
-I/wrkdirs/usr/ports/science/psi3/work/psi3/include
-I/wrkdirs/usr/ports/science/psi3/work/psi3/src/lib -I../../../src/lib  -c
ip_read.cc -o ip_read.o
ip_read.cc:63:3: error: use of undeclared identifier 'yyparse'
  yyparse();
  ^
ip_read.cc:105:3: error: use of undeclared identifier 'yyparse'
  yyparse();
  ^
2 errors generated.

Reported by:	pkg-fallout since february 2014
With hat:	portmgr
3.4.0_4
10 Mar 2014 20:55:22
Revision:347809Original commit files touched by this commit
gerald search for other commits by this committer
Update the default version of GCC used in the Ports Collection from
GCC 4.6.4 to GCC 4.7.3.  This entails updating the lang/gcc port as
well as changing the default in Mk/bsd.default-versions.mk.

Part II, Bump PORTREVISIONs.

PR:		182136
Supported by:	Christoph Moench-Tegeder <cmt@burggraben.net> (fixing many ports)
Tested by:	bdrewery (two -exp runs)
3.4.0_3
16 Feb 2014 17:15:32
Revision:344614Original commit files touched by this commit
tijl search for other commits by this committer
Convert all USE_FORTRAN=yes to "USES=fortran, USE_GCC=yes".  In most cases
USE_GCC=yes has been omitted though.

Remove USE_FORTRAN handling from bsd.port.mk and bsd.gcc.mk.

Minor cleanups in some ports like USE_GMAKE, NOPORTDOCS,...

Exp-run:	bdrewery
Approved by:	portmgr (bdrewery)
3.4.0_2
26 Oct 2013 00:52:36
Revision:331644Original commit files touched by this commit
gerald search for other commits by this committer
Update to libmpc version 1.0.1 which brings the following fixes:

 - Switched to automake 1.11.6, see CVE-2012-3386.
 - #14669: Fixed extraction of CC from gmp.h.
 - Fixed case of intermediate zero real or imaginary part in mpc_fma,
   found by hydra with GMP_CHECK_RANDOMIZE=1346362345.

This is on top of the following changes from version 1.0

 - Licence change towards LGPLv3+ for the code and GFDLv1.3+ (with no
   invariant sections) for the documentation.
 - 100% of all lines are covered by tests
 - Renamed functions
   . mpc_mul_2exp to mpc_mul_2ui
   . mpc_div_2exp to mpc_div_2ui
(Only the first 15 lines of the commit message are shown above View all of this commit message)
3.4.0_1
20 Sep 2013 22:48:31
Revision:327767Original commit files touched by this commit
bapt search for other commits by this committer
Add NO_STAGE all over the place in preparation for the staging support (cat:
science)
3.4.0_1
01 Feb 2013 15:04:01
Revision:311381Original commit files touched by this commit
ak search for other commits by this committer
- Fix all cases of 'No newline at end of file' in ports tree

Approved by: portmgr (bapt)
3.4.0_1
07 Jan 2013 14:32:03
Revision:310047Original commit files touched by this commit
maho search for other commits by this committer
Host some documens in local-distfiles. Somehow documents are dissapeared.
The reason seems that developers are now interested in psi4.
3.4.0_1
22 Nov 2011 11:14:10
Original commit files touched by this commit
bf search for other commits by this committer
adjust linking and comments in dependent ports after the math/atlas update;
math/atlas-devel will be updated to use the same constructs at a later date

PR:             162706
Approved by:    miwi (portmgr)
Feature safe:   yes
3.4.0_1
03 Jul 2011 13:22:25
Original commit files touched by this commit
ohauer search for other commits by this committer
 - remove MD5
3.4.0_1
16 Feb 2010 07:23:49
Original commit files touched by this commit
maho search for other commits by this committer
Build fix with gotoblas.

Feature safe:   yes.
3.4.0_1
13 Sep 2009 00:08:01
Original commit files touched by this commit
gerald search for other commits by this committer
Bump PORTREVISION for everything that sets USE_FORTRAN=yes which now
implies lang/gcc44 up from lang/gcc43.

Approved by:    portmgr
3.4.0
22 Aug 2009 00:35:32
Original commit files touched by this commit Sanity Test Failure
amdmi3 search for other commits by this committer
- Switch SourceForge ports to the new File Release System: categories starting
with P,R,S
3.4.0
10 Aug 2009 10:06:02
Original commit files touched by this commit
maho search for other commits by this committer
Silent update of distfiles, update is only for pdf documents.
pdf files are also updated to 3.4.0.
3.4.0
03 Aug 2009 12:32:06
Original commit files touched by this commit
maho search for other commits by this committer
Build fix with gcc44 (upcoming)

Spotted by: gerald
3.4.0
21 Apr 2009 07:45:40
Original commit files touched by this commit
maho search for other commits by this committer
Update to 3.4.0.
3.3.0_1
14 Feb 2009 08:36:17
Original commit files touched by this commit
maho search for other commits by this committer
Fix build with gcc43.

Spotted by:     pav
3.3.0_1
07 Jan 2009 16:34:27
Original commit files touched by this commit
gerald search for other commits by this committer
Bump PORTREVISION due to change of USE_FORTRAN=yes to GCC 4.3.
3.3.0
20 Aug 2008 00:57:32
Original commit files touched by this commit
ade search for other commits by this committer
Conversion from (now defunct) autoconf-2.61 to autoconf-2.62

Tested by:      exp build run (erwin)
3.3.0
23 Jul 2008 12:18:41
Original commit files touched by this commit
maho search for other commits by this committer
A build fix.
3.3.0
23 Jul 2008 09:27:10
Original commit files touched by this commit
maho search for other commits by this committer
* Update to 3.3.0.
* Build fix with
NOPORTDOCS=yes,  NOPORTEXAMPLES=yes, NOPORTDATA=yes, FORCE_PACKAGE=yes [1].

Spotted by: itetcu [1]
3.2.3_3
04 Oct 2007 02:24:29
Original commit files touched by this commit
edwin search for other commits by this committer
Remove always-false/true conditions based on OSVERSION 500000
3.2.3_3
30 Sep 2007 04:47:37
Original commit files touched by this commit
linimon search for other commits by this committer
Switch autoconf dependencies from 2.53 or 2.59 to 2.61.

PR:             ports/116639
Submitted by:   aDe
3.2.3_2
12 Jan 2007 10:51:44
Original commit files touched by this commit
maho search for other commits by this committer
* Only use gfrotran42. not using gcc42.
* Bump portrevision.
3.2.3_1
09 Jan 2007 22:57:04
Original commit files touched by this commit
maho search for other commits by this committer
*bump port revision
*use gfortran compiled atlas/blas/lapack
3.2.3
09 Jan 2007 15:18:32
Original commit files touched by this commit
maho search for other commits by this committer
Migrate to gfortran.
BLAS is now user settable (math/blas or math/atlas).
3.2.3
13 May 2006 04:15:53
Original commit files touched by this commit
edwin search for other commits by this committer
Remove USE_REINPLACE from all categories starting with S
3.2.3
24 Jan 2006 01:01:36
Original commit files touched by this commit
edwin search for other commits by this committer
SHA256ify

Approved by: krion@
3.2.3
15 Nov 2005 06:52:12
Original commit files touched by this commit
ade search for other commits by this committer
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.
3.2.3
30 Oct 2005 10:30:50
Original commit files touched by this commit
maho search for other commits by this committer
update to 3.2.3
3.2.1
29 Mar 2005 01:22:48
Original commit files touched by this commit
maho search for other commits by this committer
Fix build
pdf files are updated without changing the version number.
Recently psi3 3.2.2 has been released, and users manual,
programmers manual and installation doc pdfs are updated accordingly.

This is tempral fix and we must update to 3.2.2 soon.

Submitted by:   kris via pointyhat
Approved by:    portmgr (marcus)
3.2.1
26 Mar 2005 07:04:48
Original commit files touched by this commit
kris search for other commits by this committer
BROKEN: Size mismatch

Approved by:    portmgr (kris)
3.2.1
06 Feb 2005 12:10:47
Original commit files touched by this commit
maho search for other commits by this committer
remove extra dir

Submitted by:   kris via pointyhat
3.2.1
20 Jan 2005 05:46:19
Original commit files touched by this commit
maho search for other commits by this committer
fix pkg-plist

Submitted by:   kris via pointyhat
3.2.1
11 Dec 2004 21:47:36
Original commit files touched by this commit
kris search for other commits by this committer
BROKEN on 4.x: Does not compile
3.2.1
23 Nov 2004 02:16:19
Original commit files touched by this commit
maho search for other commits by this committer
Fix build with WITH_OPTIMIZED_FLAGS defined

PR:             74013
Submitted by:   Jie Gao <gaoj at cpsc.ucalgary.ca>
3.2.1
03 Sep 2004 02:43:50
Original commit files touched by this commit
maho search for other commits by this committer
Fix build on 5-STABLE

Submitted by:   pointyhat
3.2.1
01 Jul 2004 17:06:41
Original commit files touched by this commit
ade search for other commits by this committer
Autotools cleanup.  Remove autoconf257 (259), automake17 (18), and
libtool14 (13/15).

PR:             67768
Submitted by:   ade
Approved by:    4-exp bento runs (thanks, kris!)
3.2.1
16 Jun 2004 07:14:50
Original commit files touched by this commit
maho search for other commits by this committer
update to 3.2.1
3.2.0
06 May 2004 19:49:54
Original commit files touched by this commit
maho search for other commits by this committer
Make portlint happy by replacing space to tab

PR:             65409
Submitted by:   trevor
3.2.0
19 Mar 2004 10:02:05
Original commit files touched by this commit
maho search for other commits by this committer
1) add documents
2) add note for citation in pkg-message
3.2.0
19 Mar 2004 09:32:49
Original commit files touched by this commit
maho search for other commits by this committer
The PSI3 suite of quantum chemical programs is designed for efficient,
high-accuracy calculations of properties of small to medium-sized molecules.
The package's current capabilities include a variety of Hartree-Fock,
coupled cluster, complete-active-space self-consistent-field,
and multi-reference configuration interaction models.
Molecular point-group symmetry is utilized throughout to maximize efficiency.

Number of commits found: 48