A new version of RESCU+ has just been released!
Here is what is new in the 2023B version:
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.
More to come soon!
