diffpy-users

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Welcome to the diffpy-users Google group, home to discussions about data-analysis and modeling software for atomic pair distribution function (PDF) analysis. In particular, about the programs at Diffpy.org, such as PDFgui, but there are also more general pearls of wisdom about PDF and PDF analysis from members of the community.

If you have a bug report or feature request about any of the software programs please post it to the diffpy-dev user group. Anything else on these topics, please search the database here and if it isn't covered.......raise a question. We try and respond as quickly as we can!

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alberto martinelli

Apr 17

unwilled fixing of the scale factor parameter

Dear all, I'm using PDFgui 2.0.4. In some cases, I see that at the end of the fitting the scale

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unwilled fixing of the scale factor parameter

Dear all, I'm using PDFgui 2.0.4. In some cases, I see that at the end of the fitting the scale

Apr 17

Mar 15

Total scattering session at the ACA meeting (abstracts due March 29)

Dear DiffPy community, I would like to encourage you all to consider submitting an abstract for the

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Total scattering session at the ACA meeting (abstracts due March 29)

Dear DiffPy community, I would like to encourage you all to consider submitting an abstract for the

Mar 15

Alberto Martinelli, … Dylan Ladd13

Mar 11

tuneconfig() error

Hi Fred, I'd expect the better option will be: conda install matplotlib=3.4 The conda install

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tuneconfig() error

Hi Fred, I'd expect the better option will be: conda install matplotlib=3.4 The conda install

Mar 11

Julian Sarro, … Simon Billinge5

Mar 7

Modeling Crystalline Nanosheets and Nanorods

Hey Nicolas Thanks for your answer. I will look into it. Best Julian rateln...@gmail.com schrieb am

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Modeling Crystalline Nanosheets and Nanorods

Hey Nicolas Thanks for your answer. I will look into it. Best Julian rateln...@gmail.com schrieb am

Mar 7

Mar 4

looking for PDF collaborator

Dear community, We had a PDF data collected from national lab needs collaborator. It is the MoS2 in

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looking for PDF collaborator

Dear community, We had a PDF data collected from national lab needs collaborator. It is the MoS2 in

Mar 4

Chris Rho, … Ratel-Ramond Nicolas3

Feb 22

PDF-Files for Practice

Dear community, I would like to share a Python code that I developed to help in the routine

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PDF-Files for Practice

Dear community, I would like to share a Python code that I developed to help in the routine

Feb 22

Giorgia Cariati, Simon Billinge2

Feb 13

Shell is already running a gui event loop for qt5.

Dear Giorgia, Sorry for your difficulties. I am not sure your issue, but there was an earlier thread

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Shell is already running a gui event loop for qt5.

Dear Giorgia, Sorry for your difficulties. I am not sure your issue, but there was an earlier thread

Feb 13

Mohammad Hassan Sultani

Jan 16

PDFgui fit parameters

Dear Professors, Dear colleagues and PDFgui users, I have some questions about the PDFgui fit

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PDFgui fit parameters

Dear Professors, Dear colleagues and PDFgui users, I have some questions about the PDFgui fit

Jan 16

GiHan Kwon, Simon Billinge3

12/4/23

Regarding definition of S(q) equation

Dear Simon, I appreciate your explanation about the papers. I concur that it is much harder to get

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Regarding definition of S(q) equation

Dear Simon, I appreciate your explanation about the papers. I concur that it is much harder to get

12/4/23

Rajesh.R PH1211, Simon Billinge2

11/19/23

experiencing the following error while running RMC profile and PDFFIT - reg.

Dear Rajesh, pdffit2 seems to be correctly installed and working. For some reason, it is finding an

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experiencing the following error while running RMC profile and PDFFIT - reg.

Dear Rajesh, pdffit2 seems to be correctly installed and working. For some reason, it is finding an

11/19/23

11/18/23

post-doctoral opportunity at Columbia University

There is an open post-doc position in the Billinge group at Columbia University that may be of

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post-doctoral opportunity at Columbia University

There is an open post-doc position in the Billinge group at Columbia University that may be of

11/18/23

Simon J. L. Billinge

11/16/23

Getting started with PDF in your research

Hi Everyone, This is just to let everyone on the list know that the Book authored in collaboration

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Getting started with PDF in your research

Hi Everyone, This is just to let everyone on the list know that the Book authored in collaboration

11/16/23

Onetooth302, Mikkel Juelsholt3

11/11/23

Error from starting pdfgui after successful installation

Hi Mikkel, Thank you. I reinstalled python 3.9 and the program worked fine. Best, Se Young Kim On Fri

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Error from starting pdfgui after successful installation

Hi Mikkel, Thank you. I reinstalled python 3.9 and the program worked fine. Best, Se Young Kim On Fri

11/11/23

ANUPAM KUMAR SINGH School of Materials Sci. & Tech, Simon Billinge5

11/6/23

Correlation parameter (del_r) refinement in difference r-range

Dear Prof. Billinge, Thank you very much for your kind suggestions about r-dependent boxcar fitting.

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Correlation parameter (del_r) refinement in difference r-range

Dear Prof. Billinge, Thank you very much for your kind suggestions about r-dependent boxcar fitting.

11/6/23

Mạnh Tuấn Nguyễn, … Simon Billinge7

11/4/23

Combine small and wide-angle x-ray scattering data

Dear Mr Simon Billinge, Ian and Mikkel. Thanks for your help! Your information is very helpful for my

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Combine small and wide-angle x-ray scattering data

Dear Mr Simon Billinge, Ian and Mikkel. Thanks for your help! Your information is very helpful for my

11/4/23

Marco Vandone, Mikkel Juelsholt3

11/2/23

What's the best rpoly value?

Hi Mikkel, Thank you so much for your answer. Indeed I have some problems with the detectors and I

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What's the best rpoly value?

Hi Mikkel, Thank you so much for your answer. Indeed I have some problems with the detectors and I

11/2/23

11/2/23

Erice 2024 - Powder Diffraction: Advancing Real Materials in the Information Era

Hello All, Next year's International School of Crystallography (the 59 th course in the series)

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Erice 2024 - Powder Diffraction: Advancing Real Materials in the Information Era

Hello All, Next year's International School of Crystallography (the 59 th course in the series)

11/2/23

Daniel Moran, Sikhumbuzo Masina3

11/1/23

S(q) result from raw I(q) data

Thank you very much, I appreciate it. -Daniel On Tuesday, October 31, 2023 at 4:33:47 PM UTC-6 176...

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S(q) result from raw I(q) data

Thank you very much, I appreciate it. -Daniel On Tuesday, October 31, 2023 at 4:33:47 PM UTC-6 176...

11/1/23

04anuvra...@gmail.com, … Simon Billinge4

10/30/23

Thank you sir for your reply. I have gone through the chapter and found the answer. Regards, Anuvrat

unread,

Thank you sir for your reply. I have gone through the chapter and found the answer. Regards, Anuvrat

10/30/23

Onetooth302, Simon Billinge2

10/24/23

Additional error for data fitting and data fitting plots

this probably happens if your calculator is taking a long time. It is strongly recommended to set the

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Additional error for data fitting and data fitting plots

this probably happens if your calculator is taking a long time. It is strongly recommended to set the

10/24/23

Onetooth302, Simon Billinge4

10/23/23

No response for requesting license to download PDFgetx3

Thank you Se Young! Looking forward to your contributions! On Sun, Oct 22, 2023 at 9:49 PM SE YOUNG

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No response for requesting license to download PDFgetx3

Thank you Se Young! Looking forward to your contributions! On Sun, Oct 22, 2023 at 9:49 PM SE YOUNG

10/23/23

Christian Heinekamp, Simon Billinge2

10/19/23

DLL load failed while importing pdffit2: module not found

I don't have a good answer to this, but I once cured this by creating a brand new clean conda

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DLL load failed while importing pdffit2: module not found

I don't have a good answer to this, but I once cured this by creating a brand new clean conda

10/19/23

展思博, … Simon Billinge4

10/19/23

Regarding the correction of Gr using both model and experimental data?

Thanks for sharing this Gihan. It might help people to understand what your code is doing that is not

unread,

Regarding the correction of Gr using both model and experimental data?

Thanks for sharing this Gihan. It might help people to understand what your code is doing that is not

10/19/23

Ratel-Ramond Nicolas, … Mikkel Juelsholt10

10/11/23

sas.dataloader module

Hi Nicolas Sorry for the slow reply. I did not see your reply. You can use the loadStructure function

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sas.dataloader module

Hi Nicolas Sorry for the slow reply. I did not see your reply. You can use the loadStructure function

10/11/23

Felix, Simon Billinge3

9/21/23

Scattering power cosideration

Hi Simon, thank you for your quick response. I just noticed, it was only the _atom_site_label which

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Scattering power cosideration

Hi Simon, thank you for your quick response. I just noticed, it was only the _atom_site_label which

9/21/23

alberto martinelli, … Simon Billinge4

9/17/23

problem with space group n° 142

We want everyone to switch to the new Py3 version so you were correct to install that version on the

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problem with space group n° 142

We want everyone to switch to the new Py3 version so you were correct to install that version on the

9/17/23

9/15/23

Empty Input Error

Never mind, I realized the error of not putting -c, apologies On Friday, September 15, 2023 at 11:17:

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Empty Input Error

Never mind, I realized the error of not putting -c, apologies On Friday, September 15, 2023 at 11:17:

9/15/23

Dylan Ladd, … Simon Billinge6

9/14/23

Structure Model Refinement for <2nm nanoparticles

yes, thanks for that Mikkel, In fact diffpy-cmi was designed from the beginning to allow for

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Structure Model Refinement for <2nm nanoparticles

yes, thanks for that Mikkel, In fact diffpy-cmi was designed from the beginning to allow for

9/14/23

04anuvra...@gmail.com2

9/7/23

Regarding Supercell refinements

Additionally, anyone please tell me how to do supercell refinement in PDF GUI. Regards, Anuvrat On

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Regarding Supercell refinements

Additionally, anyone please tell me how to do supercell refinement in PDF GUI. Regards, Anuvrat On

9/7/23

Marco Vandone, … Mikkel Juelsholt4

8/29/23

On the peak broadening of simulated PDF

Hi Thank you for the help. I was trying to modify U parameters directly from the cif files but the

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On the peak broadening of simulated PDF

Hi Thank you for the help. I was trying to modify U parameters directly from the cif files but the

8/29/23

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