Re: [Ifeffit] Conflicting FEFF calculation

2017-04-04 Thread Robert Gordon
Actually, I just created C:\Strawberry\c\bin and copied gnuplot directorythat worked Changing demeter.ini more elegant though, and starts just as happily... Had to change the Feff6 path in the ini as well or program would crash on loading a project file i.e. log stated : The feff

Re: [Ifeffit] Conflicting FEFF calculation

2017-04-04 Thread Bruce Ravel
On 04/04/2017 11:58 AM, Robert Gordon wrote: Seems to be looking for gnuplot in the wrong location. Gnuplot was installed to: C:\Users\ragordon\AppData\Roaming\DemeterPerl\c\bin\gnuplot not C:\Strawberry... Drat! I thought I had that working correctly. You can manually fix that in the

Re: [Ifeffit] Conflicting FEFF calculation

2017-04-04 Thread Bruce Ravel
On 04/04/2017 01:42 PM, Ashis Biswas wrote: In the new pre-release version of Artemis I am getting similar paths for TAA regardless of the order of import. Therefore, the problem does not exist anymore. Thank you very much for your time and help. Whew! I was getting worried about that one! B

Re: [Ifeffit] Conflicting FEFF calculation

2017-04-04 Thread Ashis Biswas
<ifeffit-boun...@millenia.cars.aps.anl.gov> on behalf of Robert Gordon <ragor...@alumni.sfu.ca> Sent: Tuesday, April 4, 2017 17:58 To: ifeffit@millenia.cars.aps.anl.gov Subject: Re: [Ifeffit] Conflicting FEFF calculation Hi Bruce, Issues with the pre-release. Log file attached. Seems t

Re: [Ifeffit] Conflicting FEFF calculation

2017-04-04 Thread Robert Gordon
Hi Bruce, Issues with the pre-release. Log file attached. Seems to be looking for gnuplot in the wrong location. Gnuplot was installed to: C:\Users\ragordon\AppData\Roaming\DemeterPerl\c\bin\gnuplot not C:\Strawberry... also, log has this:

Re: [Ifeffit] Conflicting FEFF calculation

2017-04-04 Thread Ashis Biswas
Dear Robert and Bruce, Thank you very much for your explanation and time; I am grateful for that. I will test the problem with new version and report back as soon as possible. With regards, Ashis On 2017-04-04 16:07, Bruce Ravel wrote: Robert, thanks for doing so much work to verify

Re: [Ifeffit] Conflicting FEFF calculation

2017-04-03 Thread Robert Gordon
Hi Ashis, I can reproduce what you are seeing. I exported the atoms.inp's for your two structures. If I import TAA first and run atoms, it looks ok. I then import TPA and run - ok. I re-run Atoms on TAA, it changes. In fact, from a clean start of Artemis 0.9.25 on win10pro/AMD64, if I

Re: [Ifeffit] Conflicting FEFF calculation

2017-04-03 Thread Ashis Biswas
Dear Bruce, Sorry for late reply. I wanted to test in another computer before replying. Unfortunately, this time also I got different results for TAA. Following is the click by click description of what I am doing to arrive in this state: Double click on “Atemis” shortcut on desktop =>

Re: [Ifeffit] Conflicting FEFF calculation

2017-03-28 Thread Bruce Ravel
On 03/27/2017 11:02 AM, Ashis Biswas wrote: Thank you very much for your reply. Here I am attaching two Artemis projects files (TAA_TPA and TPA_TAA), named according to their order of import. In my computer the paths for *TAA* are different in two project files. For example, i) in TAA_TPA

Re: [Ifeffit] Conflicting FEFF calculation

2017-03-24 Thread Bruce Ravel
On 03/21/2017 09:10 AM, Ashis Biswas wrote: I have a problem of conflicting FEFF calculation for tris(acetate-O)arsenic [As(OCOCH3)3] (TAA) and tris(phenyl thio)arsenic [As(SC6H5)3] (TPA); respective cif and atom input files are attached. In Artemis, when I import TAA after TPA, the paths