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Port details
psi3 3.4.0_4 science on this many watch lists=0 search for ports that depend on this port
Broken BROKEN: Fails to build
Ignore IGNORE: is marked as broken: Fails to build
An electronic structure programs for high-accuracy computations
Maintained by: maho@FreeBSD.org search for ports maintained by this maintainer
Port Added: 19 Mar 2004 09:33:20
License: not specified in port


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/
SVNWeb : Main Web Site : Distfiles Availability : PortsMon

NOTE: FreshPorts displays only required dependencies information. Optional dependencies are not covered.

Required To Build:
  1. lang/gcc
  2. devel/gmake
  3. devel/binutils
Required To Run:
  1. lang/gcc
Required Libraries:
  1. math/blas
  2. math/lapack
There are no ports dependent upon this port

To install the port: cd /usr/ports/science/psi3/ && make install clean

A package is not available for ports marked as: Forbidden / Broken / Ignore / Restricted


Configuration Options
     No options to configure

Master Sites:
  1. ftp://ftp.FreeBSD.org/pub/FreeBSD/ports/distfiles/psi3/
  2. ftp://ftp.FreeBSD.org/pub/FreeBSD/ports/local-distfiles/maho/psi3/
  3. ftp://ftp.jp.FreeBSD.org/pub/FreeBSD/ports/local-distfiles/maho/psi3/
  4. ftp://ftp.ru.FreeBSD.org/pub/FreeBSD/ports/local-distfiles/maho/psi3/
  5. ftp://ftp.se.FreeBSD.org/pub/FreeBSD/ports/local-distfiles/maho/psi3/
  6. ftp://ftp.tw.FreeBSD.org/pub/FreeBSD/ports/local-distfiles/maho/psi3/
  7. ftp://ftp.uk.FreeBSD.org/pub/FreeBSD/ports/local-distfiles/maho/psi3/
  8. http://downloads.sourceforge.net/project/psicode/psi/3.4.0/
  9. http://ftp.FreeBSD.org/pub/FreeBSD/ports/local-distfiles/maho/psi3/

Number of commits found: 41

Commit History - (may be incomplete: see SVNWeb link above for full details)
DateByDescription
12 Apr 2014 22:00:08
Original commit files touched by this commit  3.4.0_4
Revision:351146
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
10 Mar 2014 20:55:22
Original commit files touched by this commit  3.4.0_4
Revision:347809
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)
16 Feb 2014 17:15:32
Original commit files touched by this commit  3.4.0_3
Revision:344614
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)
26 Oct 2013 00:52:36
Original commit files touched by this commit  3.4.0_2
Revision:331644
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)
20 Sep 2013 22:48:31
Original commit files touched by this commit  3.4.0_1
Revision:327767
bapt search for other commits by this committer
Add NO_STAGE all over the place in preparation for the staging support (cat:
science)
01 Feb 2013 15:04:01
Original commit files touched by this commit  3.4.0_1
Revision:311381
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)
07 Jan 2013 14:32:03
Original commit files touched by this commit  3.4.0_1
Revision:310047
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.
22 Nov 2011 11:14:10
Original commit files touched by this commit  3.4.0_1
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
03 Jul 2011 13:22:25
Original commit files touched by this commit  3.4.0_1
ohauer search for other commits by this committer
 - remove MD5
16 Feb 2010 07:23:49
Original commit files touched by this commit  3.4.0_1
maho search for other commits by this committer
Build fix with gotoblas.

Feature safe:   yes.
13 Sep 2009 00:08:01
Original commit files touched by this commit  3.4.0_1
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
22 Aug 2009 00:35:32
Original commit files touched by this commit  3.4.0
  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
10 Aug 2009 10:06:02
Original commit files touched by this commit  3.4.0
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.
03 Aug 2009 12:32:06
Original commit files touched by this commit  3.4.0
maho search for other commits by this committer
Build fix with gcc44 (upcoming)

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

Spotted by:     pav
07 Jan 2009 16:34:27
Original commit files touched by this commit  3.3.0_1
gerald search for other commits by this committer
Bump PORTREVISION due to change of USE_FORTRAN=yes to GCC 4.3.
20 Aug 2008 00:57:32
Original commit files touched by this commit  3.3.0
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)
23 Jul 2008 12:18:41
Original commit files touched by this commit  3.3.0
maho search for other commits by this committer
A build fix.
23 Jul 2008 09:27:10
Original commit files touched by this commit  3.3.0
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]
04 Oct 2007 02:24:29
Original commit files touched by this commit  3.2.3_3
edwin search for other commits by this committer
Remove always-false/true conditions based on OSVERSION 500000
30 Sep 2007 04:47:37
Original commit files touched by this commit  3.2.3_3
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
12 Jan 2007 10:51:44
Original commit files touched by this commit  3.2.3_2
maho search for other commits by this committer
* Only use gfrotran42. not using gcc42.
* Bump portrevision.
09 Jan 2007 22:57:04
Original commit files touched by this commit  3.2.3_1
maho search for other commits by this committer
*bump port revision
*use gfortran compiled atlas/blas/lapack
09 Jan 2007 15:18:32
Original commit files touched by this commit  3.2.3
maho search for other commits by this committer
Migrate to gfortran.
BLAS is now user settable (math/blas or math/atlas).
13 May 2006 04:15:53
Original commit files touched by this commit  3.2.3
edwin search for other commits by this committer
Remove USE_REINPLACE from all categories starting with S
24 Jan 2006 01:01:36
Original commit files touched by this commit  3.2.3
edwin search for other commits by this committer
SHA256ify

Approved by: krion@
15 Nov 2005 06:52:12
Original commit files touched by this commit  3.2.3
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.
30 Oct 2005 10:30:50
Original commit files touched by this commit  3.2.3
maho search for other commits by this committer
update to 3.2.3
29 Mar 2005 01:22:48
Original commit files touched by this commit  3.2.1
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)
26 Mar 2005 07:04:48
Original commit files touched by this commit  3.2.1
kris search for other commits by this committer
BROKEN: Size mismatch

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

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

Submitted by:   kris via pointyhat
11 Dec 2004 21:47:36
Original commit files touched by this commit  3.2.1
kris search for other commits by this committer
BROKEN on 4.x: Does not compile
23 Nov 2004 02:16:19
Original commit files touched by this commit  3.2.1
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>
03 Sep 2004 02:43:50
Original commit files touched by this commit  3.2.1
maho search for other commits by this committer
Fix build on 5-STABLE

Submitted by:   pointyhat
01 Jul 2004 17:06:41
Original commit files touched by this commit  3.2.1
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!)
16 Jun 2004 07:14:50
Original commit files touched by this commit  3.2.1
maho search for other commits by this committer
update to 3.2.1
06 May 2004 19:49:54
Original commit files touched by this commit  3.2.0
maho search for other commits by this committer
Make portlint happy by replacing space to tab

PR:             65409
Submitted by:   trevor
19 Mar 2004 10:02:05
Original commit files touched by this commit  3.2.0
maho search for other commits by this committer
1) add documents
2) add note for citation in pkg-message
19 Mar 2004 09:32:49
Original commit files touched by this commit  3.2.0
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: 41

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