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RESCU+ new release: v1.1.0

December 6th, 2022

A new version of RESCU+ has just been released!

Here is what is new in the 1.1.0 version:

    • New: Licenser RESCU+ now support floating licenses. From now on, paste the license file license.lic in .nanoacademic/RESCUPLUS or set the environment variable RESCU_LICENSE_PATH to the full path to the license.lic file.
    • New: Binding curve Introduce binding curve calculator.
    • New: Introduce DFTD3 energy, forces, stress corrections.
    • New: Units Introduction of Pint. All attributes with units are now Pint Quantity objects. Several constructors are available. Unit keywords xxx_units are deprecated and removed from all classes.
    • Improvement: ASE rescuplus calculator moved from our ASE fork to RESCUPy (rescupy.ase.calculators.rescuplus).
    • Improvement: RESCUPy General robustness is improved. Several minor bugfixes.
    • Improvement: RESCU+ Improve read/write speed (HDF5). Improve convergence of certain calculations (high precision). Several minor bugfixes.
    • Improvement: MPI Build now supports OpenMPI, MPICH, MVAPICH2. Use the option -Dmpi_provider to specify which MPI distribution you would like to use.
    • Improvement: Build Improved dependency build speed. Add DFTD3 installer. Upgrade default version on HDF5, OpenBLAS, ScaLAPACK, ELPA. Add --compiler option allowing to compile dependencies with gcc and intel compilers.
    • Improvement: Fortran binaries Fortran binaries are consolidated into a single binary rescuplus for RESCU+.
    • Improvement: _shape Shape keywords xxx_shape are deprecated and removed from all classes.

More to come soon.