DFTB+ Release 17.1 (deprecated)
Note: This version of DFTB+ has been DEPRECATED as a newer version is available now. There will be no bug fixes or any kind of support provided for this version.
Please use the current stable version instead!
Download
| source | Source code of the software with regression tests |
| executables (x86_64/Linux) | Precompiled executables for x86_64 (64 bit) architecture with Linux operating system. Note: the executables were compiled with GNU Fortran and linked against OpenBLAS. You may obtain considerably faster and better scaling binaries by building those yourself using a commercial compiler (e.g. Intel Fortran) and vendor optimised LAPACK/BLAS libraries (e.g. Intel MKL). |
| exectutables (Windows) | Due to lack of resources, we do not support Windows. However, you may find DFTB+ binaries for Windows created by external volunteers (see e.g. the djmol platform). Disclaimer: Those binaries were not created by the DFTB+ developer team, and we neither warranty their proper functionality nor can give any support in case those binaries do not work as intented. |
Compilation
See the INSTALL.rst file in the source for compilation instructions.
This release had been successfully compiled and tested by the developers on the following architectures:
| Machine | System | Fortran Compiler | External libraries |
|---|---|---|---|
| x86_64 | Linux | Intel Fortran/C 17.0 | MKL 2017, ARPACK96 |
| x86_64 | Linux | GNU Fortran/C 7.1 | OpenBLAS 0.2.19, ARPACK96 |
| x86_64 | Linux | GNU Fortran/C 4.9 | ATLAS 3.10.1, ARPACK96 |
| x86_64 | Linux | NAG Fortran 6.1, GNU C 7.1 | ATLAS 3.10.1, ARPACK96 |
| x86_64 | Linux | PGI Fortran 17.4 | ATLAS 3.10.1, ARPACK96 |
Note: GNU Fortran version 4.8 and below are known to fail to compile this release (due to insufficient implementation of the Fortran 2003 standard).
Changes since release 1.3.1
Added
- Add dptools toolkit.
Changed
- Convert to LGPL 3 license.
- Restructure source tree.
- Streamline autotest suite and build system.
Fixed
- Skip irrelevant tests that give false positives for particular compilation modes.
- Make geometry writing in gen and xyz files consistent.