DFTB+ Release 21.1

Conda packages

Binary DFTB+ packages (dftbplus, dftbplus-tools, dftbplus-python) are available through the conda-forge channel of the Anaconda package management framework.


executables (x86_64/Linux)Precompiled executables for x86_64 (64 bit) architecture with Linux operating system.
Use the OMP_NUM_THREADS environment variable to contol the number of threads used by the binaries.

Note: the executables only support OpenMP parallelism. Depending on your hardware, you may obtain substantial benefits from compiling with MPI parallelism.

sourceSource code of the software (including submodules) with regression tests

Building DFTB+ from source

See the README.rst and the INSTALL.rst files for build instructions.

Most relevant changes since last release

See the CHANGELOG.rst file for the list of relevant changes since the last release.