Port details |
- psi88 Plotting wavefunctions (molecular orbitals) in 3D
- 1.0_17 biology =2 1.0_17Version of this port present on the latest quarterly branch.
- 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: unknown
- Last Update: 2023-04-23 09:09:58
- Commit Hash: 8d3e020
- People watching this port, also watch:: jdictionary, py311-Automat, py311-python-gdsii, py39-PyOpenGL, p5-Sane
- License: not specified in port
- WWW:
- http://zarbi.chem.yale.edu/products/psi88/index.shtml
- Description:
- PSI/88 Version 1.0 by W. L. Jorgensen & D. L. Severance
To plot wavefunctions in three dimensions from
semi-empirical and most popular ab initio basis sets.
Valence semi-empirical, STO-3G, 3-21++G(*) and
6-31++G(d,p) basis sets are implemented for atoms
H-Ar.
On-line manual is available at this web site.
You can also download the source code of psi88 from
the above site as a ``psi88.tar.gz''. When you do ungzip and
untar this archive, you will obtain some documents and
the ``psi88.tar.Z'' file which is required at this port.
- ¦ ¦ ¦ ¦
- Manual pages:
- FreshPorts has no man page information for this port.
- pkg-plist: as obtained via:
make generate-plist - Dependency lines:
-
- To install the port:
- cd /usr/ports/biology/psi88/ && make install clean
- To add the package, run one of these commands:
- pkg install biology/psi88
- pkg install psi88
NOTE: If this package has multiple flavors (see below), then use one of them instead of the name specified above.- PKGNAME: psi88
- Flavors: there is no flavor information for this port.
- distinfo:
- SHA256 (psi88.tar.Z) = c3aa19bb5cd2ab33acfb8f2aabb2f97cb47943164bdac3ee90e7badb7848f8c7
SIZE (psi88.tar.Z) = 142034
Packages (timestamps in pop-ups are UTC):
- Dependencies
- NOTE: FreshPorts displays only information on required and default dependencies. Optional dependencies are not covered.
- Build dependencies:
-
- gfortran12 : lang/gcc12
- as : devel/binutils
- Runtime dependencies:
-
- gfortran12 : lang/gcc12
- There are no ports dependent upon this port
Configuration Options:
- ===> The following configuration options are available for psi88-1.0_17:
DOCS=on: Build and/or install documentation
EXAMPLES=on: Build and/or install examples
===> Use 'make config' to modify these settings
- Options name:
- biology_psi88
- USES:
- fortran tar:Z
- 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 |
1.0_17 23 Apr 2023 09:09:58 |
Gerald Pfeifer (gerald) |
*: Bump PORTREVISIONs for math/mpc update to 1.3.1 |
1.0_16 08 Sep 2022 15:46:38 |
Stefan Eßer (se) |
Remove WWW lines that have been moved into Makefiles
Approved by: portmgr (implicit) |
1.0_16 08 Sep 2022 15:43:21 |
Stefan Eßer (se) |
Move more WWW entries from pkg-descr files into Makefiles
The WWW: lines in the pkg-descr files of these ports where not at the
end of those files and have been missed in prior conversion runs.
Approved by: portmgr (implicit) |
1.0_16 20 Jul 2022 14:20:57 |
Tobias C. Berner (tcberner) |
biology: remove 'Created by' lines
A big Thank You to the original contributors of these ports:
* Aaron Dalton <aaron@FreeBSD.org>
* Akinori MUSHA aka knu <knu@idaemons.org>
* Andrey Zakhvatov
* Bob Zimmermann <rpz@cse.wustl.edu>
* Camson Huynh <chuynh@biolateral.com.au>
* Dan Siercks <dsiercks@uwm.edu>
* Fernan Aguero <fernan@iib.unsam.edu.ar>
* Hannes Hauswedell <h2+fbsdports@fsfe.org>
* J. Bacon <jwb@FreeBSD.org>
* Jason Bacon <jwb@FreeBSD.org>
* Jeremy <karlj000@unbc.ca> (Only the first 15 lines of the commit message are shown above ) |
1.0_16 06 Apr 2021 14:31:07 |
Mathieu Arnold (mat) |
Remove # $FreeBSD$ from Makefiles. |
1.0_16 04 Jul 2020 12:15:59 |
tobik |
biology/psi88: Unbreak build with GCC 10
ctplot.f:69:29:
69 | CALL SYMBOL (XA,YA,.15,STRING,ANGLE,K)
| 1
Error: Rank mismatch in argument 'string' at (1) (scalar and rank-1)
http://package18.nyi.freebsd.org/data/121amd64-default-PR244494/2020-06-10_18h04m44s/logs/errors/psi88-1.0_16.log
PR: 246700 |
1.0_16 26 Jul 2019 20:46:57 |
gerald |
Bump PORTREVISION for ports depending on the canonical version of GCC
as defined in Mk/bsd.default-versions.mk which has moved from GCC 8.3
to GCC 9.1 under most circumstances now after revision 507371.
This includes ports
- with USE_GCC=yes or USE_GCC=any,
- with USES=fortran,
- using Mk/bsd.octave.mk which in turn features USES=fortran, and
- with USES=compiler specifying openmp, nestedfct, c11, c++0x, c++11-lang,
c++11-lib, c++14-lang, c++17-lang, or gcc-c++11-lib
plus, everything INDEX-11 shows with a dependency on lang/gcc9 now.
PR: 238330 |
1.0_15 22 Apr 2019 13:16:34 |
gerald |
Related to revision 499061 bump ports with USES=fortran to have them
benefit from the improved situation where libgcc_s is only used when
absolutely necessary.
Suggested by: tijl |
1.0_14 12 Dec 2018 01:35:36 |
gerald |
Bump PORTREVISION for ports depending on the canonical version of GCC
defined via Mk/bsd.default-versions.mk which has moved from GCC 7.4 t
GCC 8.2 under most circumstances.
This includes ports
- with USE_GCC=yes or USE_GCC=any,
- with USES=fortran,
- using Mk/bsd.octave.mk which in turn features USES=fortran, and
- with USES=compiler specifying openmp, nestedfct, c11, c++0x, c++11-lang,
c++11-lib, c++14-lang, c++17-lang, or gcc-c++11-lib
plus, as a double check, everything INDEX-11 showed depending on lang/gcc7.
PR: 231590 |
1.0_13 29 Jul 2018 22:18:46 |
gerald |
Bump PORTREVISION for ports depending on the canonical version of GCC
in the ports tree (via Mk/bsd.default-versions.mk and lang/gcc) which
has now moved from GCC 6 to GCC 7 by default.
This includes ports
- featuring USE_GCC=yes or USE_GCC=any,
- featuring USES=fortran,
- using Mk/bsd.octave.mk which in turn features USES=fortran, and those
- with USES=compiler specifying one of openmp, nestedfct, c11, c++0x,
c++11-lib, c++11-lang, c++14-lang, c++17-lang, or gcc-c++11-lib.
PR: 222542 |
1.0_12 10 Mar 2018 17:46:06 |
gerald |
Bump PORTREVISIONs of all users of math/mpc that we just updated to
version 1.1.0 (via revision 464079). |
1.0_11 10 Sep 2017 20:55:39 |
gerald |
Bump PORTREVISION for ports depending on the canonical version of GCC
(via Mk/bsd.default-versions.mk and lang/gcc) which has moved from
GCC 5.4 to GCC 6.4 under most circumstances.
This includes ports
- with USE_GCC=yes or USE_GCC=any,
- with USES=fortran,
- using Mk/bsd.octave.mk which in turn features USES=fortran, and
- with USES=compiler specifying openmp, nestedfct, c++11-lib, c++11-lang,
c++14-lang, c++0x, c11, or gcc-c++11-lib.
PR: 219275 |
1.0_10 01 Apr 2017 15:23:32 |
gerald |
Bump PORTREVISIONs for ports depending on the canonical version of GCC and
lang/gcc which have moved from GCC 4.9.4 to GCC 5.4 (at least under some
circumstances such as versions of FreeBSD or platforms).
This includes ports
- with USE_GCC=yes or USE_GCC=any,
- with USES=fortran,
- using using Mk/bsd.octave.mk which in turn has USES=fortran, and
- with USES=compiler specifying openmp, nestedfct, c++11-lib, c++14-lang,
c++11-lang, c++0x, c11, or gcc-c++11-lib.
PR: 216707 |
1.0_9 07 Dec 2016 13:24:57 |
gerald |
Bump PORTREVISIONS for ports depending on the canonical version of GCC and
lang/gcc which have moved from GCC 4.8.5 to GCC 4.9.4 (at least under some
circumstances such as versions of FreeBSD or platforms), part II.
The first part covered ports with USE_GCC=yes, USE_GCC=any, or one of
gcc-c++11-lib, openmp, nestedfct, c++11-lib as well as c++14-lang,
c++11-lang, c++0x, c11 requested via USES=compiler.
This adds ports with USES=fortran and ports using Mk/bsd.octave.mk
which in turn has USES=fortran.
PR: 214965
Reported by: thierry |
1.0_8 19 May 2016 10:21:25 |
amdmi3 |
- Fix trailing whitespace in pkg-descrs, categories [a-f]*
Approved by: portmgr blanket |
1.0_8 16 Apr 2016 06:38:24 |
amdmi3 |
- Switch to options helpers |
1.0_8 03 Jun 2015 17:27:09 |
amdmi3 |
- Strip binaries |
1.0_7 10 Sep 2014 20:50:37 |
gerald |
Update the default version of GCC in the Ports Collection from GCC 4.7.4
to GCC 4.8.3.
Part II, Bump PORTREVISIONs.
PR: 192025
Tested by: antoine (-exp runs)
Approved by: portmgr (implicit) |
1.0_6 29 Jul 2014 19:11:53 |
adamw |
Convert a bunch of EXTRACT_SUFX=... into USES=tar:...
Approved by: portmgr (not really, but touches unstaged ports) |
1.0_6 28 Jul 2014 14:22:16 |
adamw |
Rename biology/ patch-xy patches to reflect the files they modify. |
1.0_6 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) |
1.0_5 18 Dec 2013 16:23:09 |
tijl |
USES=fortran, staging, miscellaneous cleanups. |
1.0_5 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 ) |
1.0_4 20 Sep 2013 15:55:44 |
bapt |
Add NO_STAGE all over the place in preparation for the staging support (cat:
biology) |
1.0_4 19 Jun 2013 19:54:14 |
bsam |
. NOPORTDOCS -> PORT_OPTIONS:MDOCS;
. mute mdir commands and unmute install commands;
. do not use mkdir for parent directories (mkdir implies "-p");
. introduce EXAMPLE option (do not install examples to DOCSDIR);
. bump PORTREVISION;
. make use of PLIST_FILES, PORTDOCS and PORTEXAMPLES at Makefile;
. get rid of pkg-plist;
. use standard DOCSDIR and EXAMPLESDIR (instead of a PREFIX/foo/bar path);
. trim Makefile headers. |
1.0_3 19 Mar 2011 12:38:54 |
miwi |
- Get Rid MD5 support |
1.0_3 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 |
1.0_2 07 Jan 2009 16:34:27 |
gerald |
Bump PORTREVISION due to change of USE_FORTRAN=yes to GCC 4.3. |
1.0_1 12 Jul 2007 06:41:22 |
maho |
Now we use USE_FORTRAN=yes to use FORTRAN compiler. |
1.0_1 29 Jan 2007 02:13:52 |
maho |
Build fix.
Submitted by: kris via pointyhat and pav. |
1.0_1 19 Jan 2007 02:19:06 |
maho |
Forgot to commit a patch. Fixes build.
Submitted by: kris via pointyhat. |
1.0_1 16 Jan 2007 04:41:41 |
maho |
* Migrate to gfortran.
* Bump port revision.
* fix build [1].
Submitted by: kris [1] |
1.0 09 Jan 2007 02:37:43 |
maho |
* Add dummy knob WANT_FORTRAN for future gfortran
migration. currently it is not buildable with gfrotran42.
* Honor FC and FFLAGS. |
1.0 05 Apr 2006 06:13:46 |
linimon |
Reset rmiya@cc.hirosaki-u.ac.jp who has not responded to email asking about
maintainer timeouts.
Hat: portmgr |
1.0 22 Jan 2006 08:20:34 |
edwin |
SHA256ify
Approved by: krion@ |
1.0 23 May 2004 07:36:35 |
krion |
- Fix MASTER_SITES
PR: ports/67045
Submitted by: Stefan Walter <sw@gegenunendlich.de> |
1.0 31 Mar 2004 03:12:58 |
trevor |
SIZEify (maintainer timeout) |
1.0 21 Feb 2004 21:48:55 |
kris |
BROKEN: Does not fetch |
1.0 22 Oct 2003 09:29:55 |
osa |
Cosmetic fix: use %%DOCSDIR%% macro.
No functionally changes.
Submitted by: Oleg Karachevtsev <ok@etrust.ru>
A part of PR: 57992 |
1.0 21 Feb 2003 11:01:38 |
knu |
De-pkg-comment. |
22 Oct 2001 07:36:14 |
ijliao |
update WWW and master site |
08 Jul 2001 19:15:34 |
ijliao |
Add NOPORTDOCS support to pkg-plist |
09 Mar 2001 12:14:23 |
sf |
fix WWW: |
08 Oct 2000 00:23:30 |
asami |
Convert category biology to new layout. |