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/
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)
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
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)
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)
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 )
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
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.
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)
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.
