Release notes

RESCU+ 2023B

News

  • ASE Rescuplus calculator moved from our ASE fork to RESCUPy (rescupy.ase.calculators.rescuplus).

  • Binding curve New binding curve calculator.

  • DFTD3 Added integration with DFTD3 for energy, forces, and stress corrections.

  • Units Added integration with Pint for managing units.

    • All attributes with units are now Pint Quantity objects. Several constructors are available. Unit keywords xxx_units are deprecated and removed from all classes.

  • Tutorial Calculating the real space wavefunctions.

  • Tutorial Calculating spin-orbit coupling (SOC) and iso-surfaces at a given energy value.

  • Licenser RESCU+ now supports a larger range of installation options. From a single computer to an offline supercomputer cluster*, we have you covered.

    • Paste the license file license.lic in .nanoacademic/NANODCALPLUS or set the environment variable NANODCALPLUS_LICENSE_PATH to the full path to the license.lic file.

Changes

  • Calculator binaries RESCU+ calculators are consolidated into a single binary rescuplus.

  • shape The shape keywords xxx_shape are deprecated and removed from all classes.

  • Improved documentation. Fixed typos, updated content and added sections.

  • MPI RESCU+ now supports OpenMPI, MPICH, MVAPICH2.

    • use the option -Dmpi_provider to specify which MPI distribution you would like to use.

  • Build Improved dependency build speed. Added DFTD3 installer. Upgraded default version on HDF5, OpenBLAS, ScaLAPACK, ELPA. Added --compiler option allowing compilation of dependencies with gcc and intel compilers.

Bugfix

  • Improve read/write speed (HDF5).

  • Improve convergence of certain calculations requiring high precision.

  • Fixed serialization of Quantity objects into a dictionary format.

  • Fixed duplicate basis sets. It is now defined in calculator.solver.basis.type and sys.basis.

  • Fixed the defined fcell attribute for the Cell object.

  • Several minor bugfixes.