Re: [Ifeffit] about wolframite crystallographic file

2008-11-17 Thread Ravel, Bruce
Yordy, I'll look into this when I get a chance, but that might not be until later in the week (I am on travel at the moment). B -- Bruce Ravel --- [EMAIL PROTECTED] National Institute of Standards and Technology Synchrotron Methods Group at Brookhaven

Re: [Ifeffit] about wolframite crystallographic file

2008-11-17 Thread Dominik Samuelis
Dear Yordy, this error message actually occured because the crystallographic data in the .cif file is somewhat ambigous. The space group is P 2/c (number 13), which is a monoclinic cell (with two different settings, as additional complication: unique axis b or c). Now, if you look in the .cif

Re: [Ifeffit] about wolframite crystallographic file

2008-11-17 Thread Ponader, Carl W Dr
Yordy, Bruce Apparently Atoms doesn't like it that the beta angle in a monoclinic cell is 90 degrees. When I change the beta angle to 91 degrees or even 90.0001 (and change nothing else), Atoms runs normally. It's interesting that although Artemis says it has written a message nothing

Re: [Ifeffit] [PGPLOT build problem] Upgrading to ifeffit-1.2.11b on Ubuntu from source

2008-11-17 Thread Matt Newville
Hi, This is my fault... and I apologize for the sloppiness and for being late in fixing this. I've been mixing 'development/testing' and 'production' versions, and haven't been very good at keeping them cleanly separated. I think I have this mostly under control now, but I will have to

[Ifeffit] Ifeffit 1.2.11c (was Re: [PGPLOT build problem] Upgrading to ifeffit-1.2.11b on Ubuntu from source)

2008-11-17 Thread Matt Newville
Hi Folks, I've uploaded source kits for Ifeffit 1.2.11c to the cars.uchicago.edu and sourceforge.net download sites. I have a Windows dll made for this bug fix version. If anyone is interested, this is currently at http://cars.uchicago.edu/~ifeffit/updates/011/bin/ifeffit_12.dll This should

Re: [Ifeffit] Ifeffit 1.2.11c (was Re: [PGPLOT build problem] Upgrading to ifeffit-1.2.11b on Ubuntu from source)

2008-11-17 Thread Carlo Segre
Debian packages have been uploaded to unstable and I am in the process of building Ubuntu packages for my repository. i expect that they will be up tonight. carlo On Mon, 17 Nov 2008, Matt Newville wrote: Hi Folks, I've uploaded source kits for Ifeffit 1.2.11c to the cars.uchicago.edu

Re: [Ifeffit] Ifeffit 1.2.11c (was Re: [PGPLOT build problem] Upgrading to ifeffit-1.2.11b on Ubuntu from source)

2008-11-17 Thread Matt Newville
Thanks, Carlo! --Matt On Mon, Nov 17, 2008 at 8:03 PM, Carlo Segre [EMAIL PROTECTED] wrote: Debian packages have been uploaded to unstable and I am in the process of building Ubuntu packages for my repository. i expect that they will be up tonight. carlo On Mon, 17 Nov 2008, Matt