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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!

0 selected

Julian Sarro, … Tomasz Stawski5

3:55 AM

Minimum Distance in Atom Position Refinement

Hi Julian, yes it works with crystal structures. My code is an excerpt from a longer script You

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Minimum Distance in Atom Position Refinement

Hi Julian, yes it works with crystal structures. My code is an excerpt from a longer script You

3:55 AM

Simon J. L. Billinge

Nov 17

cross-posting this on behalf of Farman Sayem

To: diffpy-dev Cc: Bcc: Date: Sat, 16 Nov 2024 20:37:15 -0800 (PST) Subject: Assistance with Refining

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cross-posting this on behalf of Farman Sayem

To: diffpy-dev Cc: Bcc: Date: Sat, 16 Nov 2024 20:37:15 -0800 (PST) Subject: Assistance with Refining

Nov 17

lipeng yao, Simon Billinge2

Oct 9

one question of pdf

Dear Yaolipeng, This looks like an issue with numpy 2. We are almost ready with a new release, but

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one question of pdf

Dear Yaolipeng, This looks like an issue with numpy 2. We are almost ready with a new release, but

Oct 9

Rasmus Tang, Simon Billinge2

Oct 2

PDF analysis on X-ray data from lab-based Rigaku Smartlab XE

Dear Rasmus, We are working on exactly this problem (analyze Mo lab-data using pdfgetX3). Please can

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PDF analysis on X-ray data from lab-based Rigaku Smartlab XE

Dear Rasmus, We are working on exactly this problem (analyze Mo lab-data using pdfgetX3). Please can

Oct 2

Clara Doisneau, Simon Billinge3

Oct 2

Thank you very much Dr Bilinge for your (quick !) answer We are working on a WO3.H2O material

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Thank you very much Dr Bilinge for your (quick !) answer We are working on a WO3.H2O material

Oct 2

alberto martinelli, Simon Billinge2

Sep 30

Thanks for the question Alberto. Sorry for the slow response. You can do it either way, with or

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Thanks for the question Alberto. Sorry for the slow response. You can do it either way, with or

Sep 30

shohan shikder, … Simon Billinge8

Sep 20

Experimental calculation of ρ0 from G(r)

Thank you very much, Dr. Billinge, for your clear explanation of the concept and for taking the time

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Experimental calculation of ρ0 from G(r)

Thank you very much, Dr. Billinge, for your clear explanation of the concept and for taking the time

Sep 20

Till Schertenleib, … Rohan Pokratath4

Sep 14

save refined structural model as an .xyz file in Diffpy-CMI

Hi Till, After the refinement, the structure in your recipe will be the refined model. You could use

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save refined structural model as an .xyz file in Diffpy-CMI

Hi Till, After the refinement, the structure in your recipe will be the refined model. You could use

Sep 14

GiHan Kwon, Simon Billinge3

Aug 20

as extension of my previous question of S(q) correction.

Dear Simon, Thanks for your reply. It's now clear what I need to adopt from PDFgetX2. Thank you,

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as extension of my previous question of S(q) correction.

Dear Simon, Thanks for your reply. It's now clear what I need to adopt from PDFgetX2. Thank you,

Aug 20

Jul 31

Postdoc on total scattering & materials synthesis

PS: Please apply through the link, so your application goes through our tracking system. This was

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Postdoc on total scattering & materials synthesis

PS: Please apply through the link, so your application goes through our tracking system. This was

Jul 31

Tony Wang, Simon Billinge4

Jul 25

PDFgui 2.0.4 not conculating

Ah! Thank you very much Prof. Billinge, I joined your talks in the 2023 Crystallophraphic Computing

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PDFgui 2.0.4 not conculating

Ah! Thank you very much Prof. Billinge, I joined your talks in the 2023 Crystallophraphic Computing

Jul 25

nicolas...@cea.fr, Simon Billinge2

Jul 15

Adequate corrections for a Galipix detector with PdfgetX2

sorry Nicolas, I have no experience with this. If you gain any answers to your questions, please feel

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Adequate corrections for a Galipix detector with PdfgetX2

sorry Nicolas, I have no experience with this. If you gain any answers to your questions, please feel

Jul 15

Giorgia Cariati, … Simon Billinge7

Jul 12

Shell is already running a gui event loop for qt5.

so sorry for the issues Maria. Hopefully we will complete our updates of the software this summer! We

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Shell is already running a gui event loop for qt5.

so sorry for the issues Maria. Hopefully we will complete our updates of the software this summer! We

Jul 12

Michael Zhang, … Simon Billinge4

Jul 4

Plot issue when try to plot the fitting in PDFGui

Hi Simon, The solution can work. This issue has been solved. Then I close this issue. Best wishes,

unread,

Plot issue when try to plot the fitting in PDFGui

Hi Simon, The solution can work. This issue has been solved. Then I close this issue. Best wishes,

Jul 4

Marco Vandone, Mikkel Juelsholt6

Jul 3

What's the best rpoly value?

Hi Marco The correct answer is that you cannot choose r_poly so that "G(r) to look better (no

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What's the best rpoly value?

Hi Marco The correct answer is that you cannot choose r_poly so that "G(r) to look better (no

Jul 3

Abeykoon, Milinda

Jul 1

Beamline Scientist - Job ID JR101214 - Date posted 06/27/2024

Dear All, The NSLS-II is seeking an experienced scientist to support the user program and operations

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Beamline Scientist - Job ID JR101214 - Date posted 06/27/2024

Dear All, The NSLS-II is seeking an experienced scientist to support the user program and operations

Jul 1

Michael Zhang, Simon Billinge3

Jun 27

Mac Os silicon1 chip- installation of PDFGui

Hi Simon, Thanks so much. I have solved this issue by running CONDA_SUBDIR=osx-64 conda create -n

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Mac Os silicon1 chip- installation of PDFGui

Hi Simon, Thanks so much. I have solved this issue by running CONDA_SUBDIR=osx-64 conda create -n

Jun 27

Marco Vandone, … Adeel Zafar6

Jun 25

Conflicts between pdfgetx, matplotlib 3.7 and qt on windows

On this topic, it seems that installing it in a conda env with python 3.7 solves this problem

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Conflicts between pdfgetx, matplotlib 3.7 and qt on windows

On this topic, it seems that installing it in a conda env with python 3.7 solves this problem

Jun 25

Daniel Moran, Simon Billinge2

Jun 17

PDFgetX3 vs PDFgetS3

Dear Daniel, the form factor depends on the shapr of the objects that are packing. Are they spherical

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PDFgetX3 vs PDFgetS3

Dear Daniel, the form factor depends on the shapr of the objects that are packing. Are they spherical

Jun 17

shohan shikder, Simon Billinge3

Jun 14

Peak height difference between Experimental & Simulated PDF

Thank you so much Dr. Billinge. I have collected your books. On Wed, May 22, 2024, 12:01 PM Simon

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Peak height difference between Experimental & Simulated PDF

Thank you so much Dr. Billinge. I have collected your books. On Wed, May 22, 2024, 12:01 PM Simon

Jun 14

Fabio Furlan Ferreira, Ian Billinge3

Jun 13

Trouble with PDFgui's GUI

Hi Ian, Thanks for the reply. I could solve the problem while digging Google (Cut off text boxes on

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Trouble with PDFgui's GUI

Hi Ian, Thanks for the reply. I could solve the problem while digging Google (Cut off text boxes on

Jun 13

Jun 12

Adding all the atom coordinates in the expanded unit cell as variable for rigid body constrains

Dear all, I am performing fitting with a model which contains from the start many atoms. My

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Adding all the atom coordinates in the expanded unit cell as variable for rigid body constrains

Dear all, I am performing fitting with a model which contains from the start many atoms. My

Jun 12

alberto martinelli

Jun 12

number of not equivalent pairs

Dear all, I would like to make a significant test for comparing different structural models. So, I

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number of not equivalent pairs

Dear all, I would like to make a significant test for comparing different structural models. So, I

Jun 12

04anuvra...@gmail.com, Mikkel Juelsholt4

Jun 6

Errors in Refined Parameters

Thank you sir, for your help. Thanks and regards, Anuvrat On Sunday 2 June 2024 at 19:11:19 UTC+5:30

unread,

Errors in Refined Parameters

Thank you sir, for your help. Thanks and regards, Anuvrat On Sunday 2 June 2024 at 19:11:19 UTC+5:30

Jun 6

Divyansh Gautam

May 30

ADPs in case of Alloys

Hi All, I am working on noble metal-based alloys, and refining the PDF data from Alloy nanoparticles.

unread,

ADPs in case of Alloys

Hi All, I am working on noble metal-based alloys, and refining the PDF data from Alloy nanoparticles.

May 30

Divyansh Gautam, Simon Billinge3

May 20

PDFgui installation in Mac M3 MAX

Hi Simon, It worked, Thanks🙌 Divyansh On Mon, 20 May 2024 at 18:46, Simon Billinge <sb2896@

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PDFgui installation in Mac M3 MAX

Hi Simon, It worked, Thanks🙌 Divyansh On Mon, 20 May 2024 at 18:46, Simon Billinge <sb2896@

May 20

Tam Nguyen, … Mikkel Juelsholt3

May 18

Choosing the correct delta1 and delta2 for fitting

Hi Tam It is also described in the pdfgui manual available here https://www.diffpy.org/products/

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Choosing the correct delta1 and delta2 for fitting

Hi Tam It is also described in the pdfgui manual available here https://www.diffpy.org/products/

May 18

Martin Aaskov Karlsen

May 16

Scientist - Powder Diffraction at beamline P02.1 & P25

We are looking for a new colleague to join our team doing powder diffraction and total scattering at

unread,

Scientist - Powder Diffraction at beamline P02.1 & P25

We are looking for a new colleague to join our team doing powder diffraction and total scattering at

May 16

alberto martinelli, Simon Billinge2

May 11

unwilled fixing of the scale factor parameter

yes this is quite common. You need to nudge it to a different value and let the refinement engine

unread,

unwilled fixing of the scale factor parameter

yes this is quite common. You need to nudge it to a different value and let the refinement engine

May 11

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

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