From owner-nwchem-users@emsl.pnl.gov Tue Sep 7 10:13:37 2004 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.12.10/8.12.10) with ESMTP id i87HDbgm012301 for ; Tue, 7 Sep 2004 10:13:37 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id i87HDbDt012300 for nwchem-users-outgoing; Tue, 7 Sep 2004 10:13:37 -0700 (PDT) Date: Tue, 07 Sep 2004 10:13:35 -0700 From: "Bylaska, Eric J" Subject: RE: PAW calculation from embedded Python? To: Lev Gelb , nwchem-users@emsl.pnl.gov Message-id: MIME-version: 1.0 X-MIMEOLE: Produced By Microsoft Exchange V6.5.7226.0 Content-type: text/plain; charset=US-ASCII Thread-Topic: PAW calculation from embedded Python? thread-index: AcSUYRNpLI/W8M7LTo2FJ345w+gphgAmzg8A Content-class: urn:content-classes:message X-MS-Has-Attach: X-MS-TNEF-Correlator: X-OriginalArrivalTime: 07 Sep 2004 17:13:35.0962 (UTC) FILETIME=[029C53A0:01C494FE] Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by odyssey.emsl.pnl.gov id i87HDagm012297 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Lev, Unfortunately, it is not possible to do this in the NWChem 4.6. Because of severe time constraints during the last release cycle "task paw energy" was not added to the release version. Only "task paw steepest_descent" and "task paw car-parrinello" were valid paw options. Furthermore, the python code doesn't have options to run steepest_descent or car-parrinello. On the bright side, "task paw energy", "task paw gradient", "task paw vib" ... options are now a part of the current development version. So what your trying to do will be possible in the fall/early winter release. (If time permits I'll also try and make sure that Car-Parrinello tasks can be called from python.) Hope this helps. If you want I can try to expedite the newer version of paw to you. Sincerely Eric Bylaska -----Original Message----- From: owner-nwchem-developers@emsl.pnl.gov [mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of Lev Gelb Sent: Monday, September 06, 2004 3:21 PM To: nwchem-users@emsl.pnl.gov Subject: PAW calculation from embedded Python? Hi - Does anyone know if there's a way to start a "PAW" task from within the embedded python controller? I can run task_energy('pspw') for PSPW calculations, but task_energy('paw') returns -------------------------------------- task_energy: unknown theory 0 -------------------------------------- Thanks for your help, Lev Gelb ------------------------------------------------------------------------ -- Lev Gelb http://www.chemistry.wustl.edu/~gelb gelb@wustl.edu Department of Chemistry, Washington University, Campus Box 1134 St. Louis, MO 63130 USA ph:(314)935-5026 fax:(314)935-4481 ------------------------------------------------------------------------ -- "71.3841674321 percent of statistics are made up on the spot." --- J. A. Paulos