Port details |
- psi3 Electronic structure programs for high-accuracy computations
- 3.4.0_4 science
=0 3.4.0_4Version of this port present on the latest quarterly branch.
- BROKEN: Fails to build
DEPRECATED: Not staged. See http://lists.freebsd.org/pipermail/freebsd-ports-announce/2014-May/000080.html This port expired on: 2014-08-31 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
- 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/
-
cgit ¦ GitHub ¦ GitHub ¦ GitLab ¦
- 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:
-
- 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. Perhaps there is a build error. Check the fallout link:
- Dependencies
- NOTE: FreshPorts displays only information on required and default dependencies. Optional dependencies are not covered.
- Build dependencies:
-
- gfortran47 : lang/gcc
- gmake : devel/gmake
- as : devel/binutils
- Runtime dependencies:
-
- gfortran47 : lang/gcc
- Library dependencies:
-
- libblas.so : math/blas
- 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:
|
Commit History - (may be incomplete: for full details, see links to repositories near top of page) |
Commit | Credits | Log message |
3.4.0_4 02 Sep 2014 10:07:50 |
bapt |
Remove non staged ports without pending PR from s* |
3.4.0_4 29 Jul 2014 18:41:17 |
adamw |
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 |
bapt |
Reset maintainership for ports not staged with no pending PR
With hat: portmgr |
3.4.0_4 17 Jul 2014 08:57:51 |
olgeni |
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 |
bapt |
Fix some non default LIB_DEPENDS
With hat: portmgr |
3.4.0_4 14 Jul 2014 18:42:04 |
bapt |
Modernize LIB_DEPENDS
With hat: portmgr |
3.4.0_4 25 Jun 2014 05:35:32 |
bapt |
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 |
antoine |
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 |
gerald |
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 |
tijl |
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 |
gerald |
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 ) |
3.4.0_1 20 Sep 2013 22:48:31 |
bapt |
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 |
ak |
- 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 |
maho |
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 |
bf |
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 |
ohauer |
- remove MD5 |
3.4.0_1 16 Feb 2010 07:23:49 |
maho |
Build fix with gotoblas.
Feature safe: yes. |
3.4.0_1 13 Sep 2009 00:08:01 |
gerald |
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 |
amdmi3 |
- Switch SourceForge ports to the new File Release System: categories starting
with P,R,S |
3.4.0 10 Aug 2009 10:06:02 |
maho |
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 |
maho |
Build fix with gcc44 (upcoming)
Spotted by: gerald |
3.4.0 21 Apr 2009 07:45:40 |
maho |
Update to 3.4.0. |
3.3.0_1 14 Feb 2009 08:36:17 |
maho |
Fix build with gcc43.
Spotted by: pav |
3.3.0_1 07 Jan 2009 16:34:27 |
gerald |
Bump PORTREVISION due to change of USE_FORTRAN=yes to GCC 4.3. |
3.3.0 20 Aug 2008 00:57:32 |
ade |
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 |
maho |
A build fix. |
3.3.0 23 Jul 2008 09:27:10 |
maho |
* 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 |
edwin |
Remove always-false/true conditions based on OSVERSION 500000 |
3.2.3_3 30 Sep 2007 04:47:37 |
linimon |
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 |
maho |
* Only use gfrotran42. not using gcc42.
* Bump portrevision. |
3.2.3_1 09 Jan 2007 22:57:04 |
maho |
*bump port revision
*use gfortran compiled atlas/blas/lapack |
3.2.3 09 Jan 2007 15:18:32 |
maho |
Migrate to gfortran.
BLAS is now user settable (math/blas or math/atlas). |
3.2.3 13 May 2006 04:15:53 |
edwin |
Remove USE_REINPLACE from all categories starting with S |
3.2.3 24 Jan 2006 01:01:36 |
edwin |
SHA256ify
Approved by: krion@ |
3.2.3 15 Nov 2005 06:52:12 |
ade |
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 |
maho |
update to 3.2.3 |
3.2.1 29 Mar 2005 01:22:48 |
maho |
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 |
kris |
BROKEN: Size mismatch
Approved by: portmgr (kris) |
3.2.1 06 Feb 2005 12:10:47 |
maho |
remove extra dir
Submitted by: kris via pointyhat |
3.2.1 20 Jan 2005 05:46:19 |
maho |
fix pkg-plist
Submitted by: kris via pointyhat |
3.2.1 11 Dec 2004 21:47:36 |
kris |
BROKEN on 4.x: Does not compile |
3.2.1 23 Nov 2004 02:16:19 |
maho |
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 |
maho |
Fix build on 5-STABLE
Submitted by: pointyhat |
3.2.1 01 Jul 2004 17:06:41 |
ade |
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 |
maho |
update to 3.2.1 |
3.2.0 06 May 2004 19:49:54 |
maho |
Make portlint happy by replacing space to tab
PR: 65409
Submitted by: trevor |
3.2.0 19 Mar 2004 10:02:05 |
maho |
1) add documents
2) add note for citation in pkg-message |
3.2.0 19 Mar 2004 09:32:49 |
maho |
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. |