From owner-nwchem-users@emsl.pnl.gov Tue Jun 22 09:34:31 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 i5MGYV68009940 for ; Tue, 22 Jun 2004 09:34:31 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id i5MGYUQV009939 for nwchem-users-outgoing; Tue, 22 Jun 2004 09:34:30 -0700 (PDT) Date: Tue, 22 Jun 2004 09:34:29 -0700 From: "Windus, Theresa L" Subject: RE: Updated PES script for NWChem 4.6 To: Brian Barnes , nwchem-users@emsl.pnl.gov Message-id: MIME-version: 1.0 X-MIMEOLE: Produced By Microsoft Exchange V6.5.6944.0 Content-type: text/plain; charset=us-ascii Thread-topic: Updated PES script for NWChem 4.6 Thread-index: AcRX4vHA5h4TEWAOShOesAqvwNESugAk7aYg Content-class: urn:content-classes:message X-MS-Has-Attach: X-MS-TNEF-Correlator: X-OriginalArrivalTime: 22 Jun 2004 16:34:30.0816 (UTC) FILETIME=[CAFCB200:01C45876] Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by odyssey.emsl.pnl.gov id i5MGYU68009936 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Dear Brian, I have put this new version into the current development code and so it will be correct for the next distribution. Sorry for any inconvenience! Theresa -----Original Message----- From: owner-nwchem-developers@emsl.pnl.gov [mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of Brian Barnes Sent: Monday, June 21, 2004 3:50 PM To: nwchem-users@emsl.pnl.gov Subject: Updated PES script for NWChem 4.6 Attn. NWChem Python users, In the NWChem 4.5 distribution, a python script created by our group for the scanning of potential energy surfaces was included. Unfortunately, when the NWChem team was packaging nwchem-4.5, the leading whitespace on each line in the script was deleted - breaking the script. The same script is present in the 4.6 distribution. I have attached a working script to replace it. Or, you may download it on the web, at: http://artsci.wustl.edu/~bcbarnes/pes_scan.py ...it should replace the script of the same name in contrib/python This script has been tested on our local AMD/RH9 cluster with NWChem 4.5. Brian Barnes Gelb Group Washington University in St. Louis