./wip/py-pyquante, Quantum chemistry in Python

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Branch: CURRENT, Version: 1.6.3, Package name: py312-pyquante-1.6.3, Maintainer: jihbed.research

PyQuante is an open-source suite of programs for developing quantum
chemistry methods. The program is written in the Python programming
language, and has many 'rate-determining' modules also written in C
for speed. The resulting code is not nearly as fast as Jaguar,
Gaussian, or GAMESS, but the resulting code is much easier to
understand and modify. The goal of this software is not necessarily to
provide a working quantum chemistry program (although it will
hopefully do that), but rather to provide a well-engineered set of
tools so that scientists can construct their own quantum chemistry
programs without going through the tedium of having to write every
low-level routine


Required to run:
[math/py-numpy] [lang/python37]

Required to build:
[pkgtools/cwrappers]

Master sites:

RMD160: 40f3178a40389a7d1781518deb2b400b04421527
Filesize: 321.317 KB

Version history: (Expand)

CVS history: (Expand)


   2012-11-12 17:26:41 by othyro | Files touched by this commit (56) 
Log message:
MASTER_SITES -> MASTER_SITE_SOURCEFORGE; part 2/4. Let me know if this
breaks anything. Minor formatting and HOMEPAGE fixes in some files.
   2012-10-07 15:57:25 by Aleksej Saushev | Files touched by this commit (211) 
Log message:
Drop superfluous PKG_DESTDIR_SUPPORT, "user-destdir" is default these days.
Mark packages that don't or might probably not have staged installation.
   2010-08-06 22:57:11 by Kamel Derouiche | Files touched by this commit (1) 
Log message:
C Support
   2010-05-13 14:37:29 by Kamel Derouiche | Files touched by this commit (4) | Imported package
Log message:
Import py26-pyquante-1.6.3 as wip/py-pyquante.

PyQuante is an open-source suite of programs for developing quantum
chemistry methods. The program is written in the Python programming
language, and has many 'rate-determining' modules also written in C
for speed. The resulting code is not nearly as fast as Jaguar,
Gaussian, or GAMESS, but the resulting code is much easier to
understand and modify. The goal of this software is not necessarily to
provide a working quantum chemistry program (although it will
hopefully do that), but rather to provide a well-engineered set of
tools so that scientists can construct their own quantum chemistry
programs without going through the tedium of having to write every
low-level routine