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 variableRESCU_LICENSE_PATH
to the full path to thelicense.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 keywordsxxx_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 withgcc
andintel
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.
- New: Licenser RESCU+ now support floating licenses. From now on, paste the license file license.lic in
More to come soon.