v4.1

Version 4.1 of AFLOW was created by Nicholas Anderson (@GeodesicTriangle), Simon Divilov (@simondivilov), Hagen Eckert (@nathan-diodan) and Scott Thiel (@ScottNotFound) under the supervision of Stefano Curtarolo (@auro64).

Changes:

• Added the Cumulants module (see DOI 10.1016/j.actamat.2026.121983).
• Added the --render command to generate a structure.html file with a 3D visualization of the system.
  aflow --proto=A12BC4_cP34_195_2j_ab_2e-001:P:Pr:Ru | aflow --render; open structure.html
• Improved the --compare2prototypes function:
  • Added a database link display.
  • Added enantiomorph checks.
• Enhanced HPC functionality:
  • Updated the init routine to allow extending reruns based on previous results.
  • Updated XPLUG functionality for packing finished AFLOW runs.
• Optimized loading of pseudopotential data and reference phases.
• Fixed a segmentation fault in --slab for structures with more than 5 principal elements or certain atom counts (contributed by Er Chen Chen | @pandabear245).
• Fixed Wyckoff site symmetry for SG#122 (contributed by David Hicks | @davidjhicks).
• Prevented label conversion during structure generation when using custom prototype labels and parameter sets.
• Preserved the original structure in static calculations when KPOINTS are explicitly defined (#137).
• Fixed the --cages command from stopping prematurely (closes #5).
• Fixed the git submodule URL for prototype data (closes #3).
• Changes to build constants no longer require a full recompilation.
• Added safeguards against a Lustre filesystem bug that returned ENODATA for sendfile(2) fast path calls.
• Improved integration of clang-tidy and clang-format.
• Preserved AFLOW version and creation folder information in aflow.in, especially useful for stacked ARUNs (POCC + AEL).