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NanoDCAL+ new release: v1.1.0

December 6th, 2022
Launches
Technology

A new version of NanoDCAL+ has just been released!

Here is what is new in the version 1.1.0:

  • New: Licenser NanoDCAL+ now support floating licenses. From now on, paste the license file license.lic in .nanoacademic/NANODCALPLUS or set the environment variable NANODCAL_LICENSE_PATH to the full path to the license.lic file.
  • New: Scattering waves Introduce new scattering wave 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 nanodcalplus for NanoDCAL+.
  • Improvement: _shape Shape keywords xxx_shape are deprecated and removed from all classes.

More to come soon.