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/NANODCALPLUSor set the environment variable
NANODCAL_LICENSE_PATHto the full path to the
- 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
Quantityobjects. Several constructors are available. Unit keywords
xxx_unitsare deprecated and removed from all classes.
- Improvement: ASE
rescupluscalculator moved from our ASE fork to RESCUPy (
- 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_providerto 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
--compileroption allowing to compile dependencies with
- Improvement: Fortran binaries Fortran binaries are consolidated into a single binary
- Improvement: _shape Shape keywords
xxx_shapeare deprecated and removed from all classes.
More to come soon.