http://pyquante.sourceforge.net/index.htmlPyQuante News!enrmuller@sandia.govCopyright 2007 Rick Muller2007-03-20T15:59:22-06:00 hourly 1 2000-01-01T12:00+00:00 Mon, 07 Apr 2008 08:41:13 -0600rmuller@sandia.govNews2007-03-20T15:59:22-06:00http://pyquante.sourceforge.net/news/files/4326892a2a25ec510850f42e3a507c95-5.html#unique-entry-id-5http://pyquante.sourceforge.net/news/files/4326892a2a25ec510850f42e3a507c95-5.html#unique-entry-id-5
Everything is in the SVN development version, but this update was the major issue standing in the way of the 1.6 release, and so I anticipate making that release soon. Documentation is still incomplete, but snippets exist here and here, and the PyQuante/Tests/UnitSweet.py has many examples of how these functions can be used.]]>rmuller@sandia.govNews2007-02-24T06:55:22-07:00http://pyquante.sourceforge.net/news/files/23bb55f5e022df68395ffa82ff640789-4.html#unique-entry-id-4http://pyquante.sourceforge.net/news/files/23bb55f5e022df68395ffa82ff640789-4.html#unique-entry-id-4
>>> solver = HFSolver(mol,basis="6-311G++(2d,2p)")

]]>rmuller@sandia.govNews2007-02-21T11:29:29-07:00http://pyquante.sourceforge.net/news/files/9b2f77366c2b529f0a61c844f21ead77-3.html#unique-entry-id-3http://pyquante.sourceforge.net/news/files/9b2f77366c2b529f0a61c844f21ead77-3.html#unique-entry-id-3
Releases of PyQuante 1.5.1 for Pythons 2.4 and 2.5 on Windows are now
available for download from:
http://sourceforge.net/project/showfiles.php?group_id=43213&package_id=173119

Required:
(1) An installation of Python 2.4 or Python 2.5
(2) NumPy, available from http://numpy.scipy.org/ (click "Download NumPy").

Note:
(1) Make sure that the version of PyQuante and NumPy you download
matches the Python version (that is, "py2.4" for Python 2.4)

To test:
(1) Start a command prompt, and change directory to the Tests
subdirectory of PyQuante
(2) Run "python runalltests.py". Your output should be something like
the following:

>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>

C:\PyQuante-1.5.1> C:\Python25\python runalltests.py

Energy of Be/OEP close to -7.98? ... ok
Energy of H2 (using Gaussians) close to -1.08? ... ok
Energy of He (using Gaussians) close to -2.855? ... ok
Energy of H2O close to -76.011751? ... ok
Energy of H2O (Mindo) close to -48.825159? ... ok
Energy of OH (Mindo) close to 18.128? ... ok

----------------------------------------------------------------------
Ran 6 tests in 23.589s

OK
]]>rmuller@sandia.govNews2007-02-20T09:27:22-07:00http://pyquante.sourceforge.net/news/files/4b7586c3bde171e5c6ecaa959ed48408-2.html#unique-entry-id-2http://pyquante.sourceforge.net/news/files/4b7586c3bde171e5c6ecaa959ed48408-2.html#unique-entry-id-2rmuller@sandia.govNews2007-02-17T19:18:56-07:00http://pyquante.sourceforge.net/news/files/87653932ff7af0587402d69ef5469837-1.html#unique-entry-id-1http://pyquante.sourceforge.net/news/files/87653932ff7af0587402d69ef5469837-1.html#unique-entry-id-1rmuller@sandia.govNews2007-02-17T19:14:47-07:00http://pyquante.sourceforge.net/news/files/a543f6c049d4cf01251697b41cf66e11-0.html#unique-entry-id-0http://pyquante.sourceforge.net/news/files/a543f6c049d4cf01251697b41cf66e11-0.html#unique-entry-id-0RapidWeaver. Hopefully this will spur a new revolution in the PyQuante documentation.]]>