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RESCU+ new release: v2023B

April 20th, 2024
Launches
Technology

A new version of RESCU+ has just been released!

Here is what is new in the 2023B version:

News
  • ASE Rescuplus calculator moved from our ASE fork to 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 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 lic in .nanoacademic/RESCUPLUS or set the environment variable RESCUPLUS_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
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 solver.basis.type and sys.basis.
  • Fixed the defined fcell attribute for the Cell
  • Several minor bugfixes.

 

 

More to come soon!