Releases: dftd3/simple-dftd3
Releases · dftd3/simple-dftd3
s-dftd3 version 0.4.1
- fix debug build with Intel due to many continuation lines
- use array bound remapping when initializing C6 coefficients to improve compilation speed of Intel compiler
- fix OpenMP statements which cased an ICE with GCC10
- allow disabling of C-API when building as subproject in meson or CMake superprojects
- simplify installation of Python API with pip
s-dftd3 version 0.4.0
- improve meson build to allow installation of module files
- refactor damping parameter constructors to work without
structure_type
- cleanup C API, fix header files
- finish Python API
- add integration for QCSchema
- support CMake as build system
s-dftd3 version 0.3.0
- support modified zero damping and modified rational damping
- add damping parameters for SCAN, rSCAN and r²SCAN
- allow using of external BLAS library
s-dftd3 version 0.2.0
Initial version of the DFT-D3 reimplementation
- supports molecular and 3D periodic input
- rational (Becke–Johnson) and zero (Chai–Head-Gordon) damping available
- threaded implementation using OpenMP
- Fortran and C API access available