Changelog

Version 1.3.3

Date:

June 09, 2025

  • Added missing DLL’s for fp2k, WinPLOTR-2006, and CIFs_to_PCR in the resources directory on the installation folder. This caused the execution of binaries to silently crash in some computers

Version 1.3.2

Date:

April 09, 2025

  • Added global and phase dependent COMMANDS for Manual Refinement window. Autocompletions and suggestions are available for a subset of such COMMANDS.

  • Begin to document headers of parameter names in Manual Refinement window. Based on the VSCode extension for fullprof created by Sylvain Vallot

Version 1.3.1

Date:

March 31, 2025

  • Solved errors with FullProfAPP not finding the neccessary executables. fp2k, WinPLOTR-2006, and CIFs_to_PCR programs are now distributed alongside FullProfAPP.

Version 1.3.0

Date:

March 27, 2025

  • Compatibility with FullProf Suite February 27 2025 version.

  • Bugs corrected with cations/anions definitions for Bond-Valence Sum calculations in Manual Refinement window

  • Eliminated dependencies with PyMatgen and PRISMA app. Original authors are still acknowledged.

  • API Reference section added in documentation for all utility functions used by FullProfAPP

Version 1.2.11

Date:

May 6, 2024

  • Preferential orientations included in the Automatic Refinement Protocol window.

  • Improved File System. Copying, Pasting, Renaming, Opening and Deleting files allowed.

  • The identifier column in the Queried Materials and Selected Materials tables can be edited. The newly given names will rename the CIF files located in the local database folder.

  • Changed behavior of and buttons. They now add the phases appearing in the Selected Materials to an already loaded PCR file instead of replacing it.

  • Fixed bug with IRF files that had ‘Res != 1’ formats

  • Included parameter limits in Automatic Refinement Protocol and Manual Refinement windows

  • Fixed bug when clicking button

  • Included ‘Check All’ button in the Summary graph tab

  • Format changes for data exported using the Export Data button in the Summary graph tab

  • Added a Help action bar in the Main Window, with a link to the online manual and information about the version number.

Version 1.2.10

Date:

February 9, 2024

  • First pattern always checked by default

  • Improved handling of PATH environmental variables

Version 1.2.9

Date:

January 18, 2023

  • Issues with Full-Profile Phase Search due to the latest updates of CrysFML2008 are now fixed

  • Fixed issues for Manual Refinement on linux versions.

Version 1.2.8 (broken)

Date:

January 9, 2023

  • Removed 3D renders due to unreliable use of OpenGL

  • Solved bug on checked patterns table, and CIF duplication

  • Included feature to load/save workflow files in JSON format in the Automatic Refinement Protocol window

Version 1.2.7

Date:

December 1, 2023

  • Included Fourier filtering as an additional option to treat the background during Rietveld refinement

Version 1.2.6

Date:

November 14, 2023

  • Improved pop-up window sizing. Dialog buttons used to hide out of the screen.

  • Improved consistency of material tab behavior.

  • Fixed bug where pattern combobox in Manual Refinement was hidden.

  • Loading external PCR files in Automatic Refinement Protocol and Manual Refinement will automatically change some internal tags to target specific output file format.

  • Imported CIF files must be encoded in UTF-8 or ASCII for PyCifRW to read. Warning messages have been implemented if file encodings are different. This is to be changed in future versions.

  • Improved behavior of BUF files in the Import Patterns window.

  • Exported files from the Results graphs now contain the pattern name that relates to the extracted values.

Version 1.2.5

Date:

November 9, 2023

  • Bug fixed when trying to read ‘NaN’ values from the standard output

Version 1.2.4

Date:

October 31, 2023

  • Fixed bug when trying to link a PCR file to a pattern while other PCR files existed in the working directory

  • Fixed bug when substituting background points generated with Automatic Background in sequential mode

  • Error handling in Contour Plots

Version 1.2.3

Date:

October 26, 2023

  • Extended support for IRF keywords and diffractometer geometries

  • Improved handling of refinement parameters in sequential runs

  • Improved actions for Contour Plots

  • Corrected bug with internally defined paths

  • Corrected bug in exporting data from Results tab

  • Correction on the transformation between the r.m.s strains and average maximum strains for the calculation of the Figure of Merit for the Full-Profile Phase Search.

  • Corrected bug where launching fp2k in console resulted in errors due to file paths that are too long. Changing file paths to relative when executing fp2k solves the issue

Version 1.2.2

Date:

September 26, 2023

  • Corrected bug in Automatic Refinement Protocol window, weight fractions were wrongly accessed

  • Corrected bug in Full-Profile Phase Search protocol, timers are restarted each time a process finishes.

Version 1.2.1

Date:

September 21, 2023

  • Corrected bug in Manual Refinement window, changing any value in the ‘Nat’ parameter line changed the number of atoms.

  • Corrected bug in Full-Profile Phase Search protocol, in case processes do not finish by themselves (with or without errors), a periodic check is done every 15s looking for error messages in the standard output. If the same process is unfinished after two subsequent checks (30s), it is terminated.

Version 1.2.0

Date:

September 15, 2023

  • Anisotropic Size and Strain parameters included in the Automatic Refinement Protocol window.

  • Phase dependent Zero, SyCos, and SySin shifts included in the Automatic Refinement Protocol window.

  • Plotting of the abovementioned parameters included in the Results tab.

  • Corrected bug in the determination of the Laue class of the phases.

Version 1.1.1

Date:

September 3, 2023

  • Corrected bug in Automatic Refinement Protocols, where weight fractions where checked for non existing phases thus raising internal exceptions.

Version 1.1.0

Date:

August 3, 2023

  • Process scheduler to parallelize fp2k jobs over different patterns or candidate phases (x4 speed of execution on our tests)

  • Reset button on the Terminal tab is removed

  • Improved behavior of the Current (.prf), Current (WinPLOTR), and Current Results (.sum/.mic) actions.

Version 1.0.0

Date:

July 15, 2023

  • First release of FullProfAPP, includes functionalities to perform Full-Profile phase searches, and highly automated refinements.