TOPAS-Academic Version 8

Version 8 of TOPAS-Academic is now available to:

1. Degree-granting institutions comprising universities, university run institutes, laboratories and schools.
2. Synchrotron and neutron research centers.

TOPAS-Academic comprises all the functionality of BRUKER-AXS TOPAS operating in Launch mode including all graphics and OpenGL structure editor and viewer. Launch mode is where the full functionality of TOPAS is realized.

John Evans of Durham University has released TOPilot, a set of AI skills that help you write, run and understand TOPAS INP files. The skills install into the topas-editor extension for Visual Studio Code and work with Claude Code, GitHub Copilot or ChatGPT's Codex. Note that you remain responsible for every INP file produced this way.

• TOPilot tutorial and installation
• Video introduction on YouTube

TOPAS-Academic is a Windows based general non-linear least squares system driven by a scripting language. Its main focus is in crystallography, solid state chemistry and optimization. At the core of TA is its superb minimization routines wrapped by a computer algebra system; it is this foundation that makes subject dependent modules such as Rietveld refinement shine. The main features include:

• Computer algebra system for function minimization and for the application of linear/non-linear constraints.
• A Rietveld program for laboratory x-ray diffraction, synchrotron, single crystal and neutron fixed wavelength and TOF data.
• A simulated annealing algorithm for all systems including structure solution in real space from powder, neutron, neutron TOF and single crystal data.
• An indexing algorithm.
• A command line program called TC.EXE which comprises the Kernel of TA; used for batch processing.

TOPAS-Academic is for scientists and PhD students working in the fields of crystallography, solid state chemistry, optimization and function minimization in general.

Power users of BRUKER-AXS TOPAS work in Launch mode, where the input is a script written in a text editor — the INP format. With a good editor and a help system to hand, writing INP scripts is straightforward.

To bring some standardization to how INP files are edited, John Evans has built a complete working environment on top of the open source editor VS Code. here.

John Evans' involvement in TOPAS-Academic continues with unending support. His many ideas, suggestions, tutorials and rigorous testing has led to a multitude of breakthroughs and improvements.

• John Evans TOPAS-Academic Page
• Tutorials including starting tutorials
• TOPAS Forum

There are no differences between the kernel of TA and Bruker-AXS TOPAS for the same version number. TA will always comprise the latest kernel.

There are no differences in regard to single crystal refinement, structure solution, neutron TOF and non-standard Rietveld refinement. See starting tutorials here.

There are some differences in how data input is handled for peak fitting and indexing, see here.

For standard Rietveld refinement then TOPAS offers the use of Windows dialogs.

• All forms must be completed by the customer, not the supplier.
• Use of TOPAS-Academic requires basic computer literacy.
• Payment is by bank transfer or credit card.
• Delivery of software is by e-mail to a university/lab e-mail address after payment has been made.
• The payment confirmation email serves as the receipt.
• Invoices are issued once; customers may add their own order numbers to the PDF.
• Invoice dates are not altered.
• The licence belongs to the university and is for use by its students and staff.
• The program only works on 64 bit computers.

Each license will run one instance of the program on a specific computer. More than one person can of course use that computer but not at the same time; TA.EXE and TC.EXE can be both run at the same time. 10% VAT is charged for Australian customers only.

Email AlanCoelho@bigpond.com for queries.

From a valid university e-mail address, send an e-mail to AlanCoelho@bigpond.com. PhD students should supply their supervisor or department's head web and e-mail address. Additional suggestions for verifying your academic status are considered.

Support regarding suggested techniques and program operation is generously given via e-mail. However the wholesale solving of problems requiring sometimes days of work is not support; it is consulting and customers will be charged accordingly.

The Software checks for updates on startup and records standard access information (IP address, date/time, hardware derived code). A similar request occurs once per startup when a refinement is run to identify active installations. No user data, structures, results, filenames, or settings are transmitted. Logs remain on the server and expire automatically. Licence creation requires a .dxx file containing hardware identifiers; this is retained while the licence is supported. Information is used solely for licence enforcement and is not sold, shared, or used for advertising.

BRUKER-AXS and in particular Dr. Arnt Kern for recognising the needs of the scientific community and granting permanent use of TOPAS code in TOPAS-Academic.

John Evans for continuous support, testing and guidance in the development of TA's functionality.