Changelog

Version 1.2.11

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.

Issues with Full-Profile Phase Search due to the latest updates of CrysFML2008 are now fixed
Fixed issues for Manual Refinement on linux versions.

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

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

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.

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

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

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.

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.

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.

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

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.

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