Release Notes

This document summarizes the changes between successive versions of the RESCU+ code.

RESCU+ 2024.9.0

Build optimizations:

  • Improved performance up to 20% on tested systems by enabling compiler flags for optimization and using instructions set specific to the target architecture to the build system.

Documentation and tutorials improvements:

  • Added description for output parameters, variables, and data files.

  • Improved several tutorials to enhance clarity and accuracy.

RESCU+ 2024.4.1

News

Summary of RESCU+ 2024.4.1 improvements

  • Superbuild fix:

Addressed an issue with the ScaLAPACK blacs_gridmap function in the superbuild. This fix ensures more stable and reliable behavior during the real space kpoint grid parallelization process.

  • New Feature:

Added isosurface plotting for local DOS to visualize the electronic structure in 3D.

  • Documentation Updates:

Corrected several documentation errors to improve clarity and accuracy.

RESCU+ 2024.4.0

News

Summary of RESCU+ 2024.4.0 improvements

  • Superbuild rewrite:

RESCU+’s build system has been rewritten from the ground up. The installation process has been significantly enhanced to simplify the setup and ensure that all dependencies and configurations are automatically handled. This new feature eliminates most need for manual intervention and ensures that all components are correctly integrated.

Enhanced Installation Process:

  • A CMake superbuild has been implemented to significantly simplify the setup.

  • The dependencies and configurations required for installation are now automatically handled.

  • All components are ensured to be correctly integrated without the need for manual intervention.

  • Build Improved dependency build speed.

  • Upgrade default version on HDF5, FFTW, LIBXC and ELPA.

The installation documenation has ben updated to reflect these changes. You can find the updated installation documentation here.

  • Periodic Pulay mixing algorithm

    The functionality of the periodic Pulay mixing algorithm combines the stability of linear mixing with the speed of Pulay mixing to efficiently converge the self-consistent field simulations of arbitrary systems. For rescupy.mix module here.

    The periodic Pulay mixer has two parameters:
(1) a history size, which may be set using the method Mixer.set_imem.
(2) a period, which may be set using the method Mixer.set_pp_period.

More to come soon!

RESCU+ 2023.9.0

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.