We are pleased to announce Siesta 5.2.2, the second point release of Siesta 5.2. Siesta 5.2.2 incorporates the following changes:
Clarify the conditions under which PEXSI support in ELSI is compiled.
Refactor citation support. Added more references.
Add CI support for automatic generation of .rst files for siesta-docs.
Enabled GPU activation in ELSI build DM/EDM operations with external ELPAs.
Bumped default electronic temperature from 299.9863 K to a more standard 300 K (changed from default in Ry to default in K).
Make Fortran required in the find_package() call for MPI.
Added documentation for TBT.k.File for completeness.
Bugfix: Fixed memory leaks for molecular dynamics simulations that came from the new mesh algorithm.
Bugfix: fixed ELSI not respecting “Number-of-Eigenstates” option.
Bugfix: Now the N of a polarization orbital is bumped if it’s lower than the one of the orbital generating it.
Bugfix: IntDos2Eig util expecting integers instead of reals in intdos file.