Rescupluscalculator moved from our ASE fork to RESCUPy (
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
Quantityobjects. Several constructors are available. Unit keywords
xxx_unitsare 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
.nanoacademic/NANODCALPLUSor set the environment variable
NANODCALPLUS_LICENSE_PATHto the full path to the
Calculator binaries RESCU+ calculators are consolidated into a single binary
shape The shape keywords
xxx_shapeare 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_providerto 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
--compileroption allowing compilation of dependencies with
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
Fixed the defined
fcellattribute for the
Several minor bugfixes.