Many thanks to Eisuke Kawashima (@e-kwsm) and Rodríguez Martínez (@ricrogz) for contributing to this release. Thanks to Yuri Victorovich (@yurivict) for packaging DFT-D4 for FreeBSD. Changelog Use python3 for config/install-mod.py (https://github.com/dftd4/dftd4/pull/118) Add build instructions for CMake and fpm (https://github.com/dftd4/dftd4/pull/125) Better check for exceptional floating point values (https://github.com/dftd4/dftd4/pull/128) Restructure command line interface (https://github.com/dftd4/dftd4/pull/133, https://github.com/dftd4/dftd4/pull/153) Update dependency handling in meson (https://github.com/dftd4/dftd4/pull/136) Refactor Python API (https://github.com/dftd4/dftd4/pull/137) Do not link against OpenMP if WITH_OpenMP ...
Python: API and ASE-wrapper separated Bugfix: read .CHRG file correctly Bugfix: stress tensor is cal...
What's Changed update FSPS and add access to the young and old components of the sed… by @bd-j in h...
DFTB+ is an implementation of the Density Functional based Tight Binding (DFTB) method, containing m...
Many thanks to Eisuke Kawashima (@e-kwsm) and Rodríguez Martínez (@ricrogz) for contributing to this...
Thanks to Ty Balduf (@TyBalduf), Sebastian Ehlert (@awvwgk), Eisuke Kawashima (@e-kwsm) and Daniel M...
Many thanks to Marvin Friede (@marvinfriede) and Eisuke Kawashima (@e-kwsm) for contributing to this...
Thanks to Bálint Aradi (@aradi) and Eisuke Kawashima (@e-kwsm) for contributing to this release. u...
Complete rewrite of DFT-D4 to get this project in a more sustainable shape. This change introduces A...
Feature release Allow pairwise resolved dispersion calculation Allow linking against MKL real time ...
What's Changed update FSPS and add access to the young and old components of the sed… by @bd-j in h...
Created on 2021/03/10, 14:09 UTC by @awvwgk with commit 0ce52d9314f1ecd399c68707eaebedb448cd915a. Th...
Reference implementation of the DFT-D4 dispersion correction for molecular and 3D periodic systems. ...
A release candidate for v0.4. Major refactor of build infrastructure and some bugfixes
DFTK v0.6.5 Diff since v0.6.4 Closed issues: Support ARM / aarch64 / "Apple silicon" M-series proce...
Feature release of API improvements. Fortran API can now access dispersion properties (CN, charges,...
Python: API and ASE-wrapper separated Bugfix: read .CHRG file correctly Bugfix: stress tensor is cal...
What's Changed update FSPS and add access to the young and old components of the sed… by @bd-j in h...
DFTB+ is an implementation of the Density Functional based Tight Binding (DFTB) method, containing m...
Many thanks to Eisuke Kawashima (@e-kwsm) and Rodríguez Martínez (@ricrogz) for contributing to this...
Thanks to Ty Balduf (@TyBalduf), Sebastian Ehlert (@awvwgk), Eisuke Kawashima (@e-kwsm) and Daniel M...
Many thanks to Marvin Friede (@marvinfriede) and Eisuke Kawashima (@e-kwsm) for contributing to this...
Thanks to Bálint Aradi (@aradi) and Eisuke Kawashima (@e-kwsm) for contributing to this release. u...
Complete rewrite of DFT-D4 to get this project in a more sustainable shape. This change introduces A...
Feature release Allow pairwise resolved dispersion calculation Allow linking against MKL real time ...
What's Changed update FSPS and add access to the young and old components of the sed… by @bd-j in h...
Created on 2021/03/10, 14:09 UTC by @awvwgk with commit 0ce52d9314f1ecd399c68707eaebedb448cd915a. Th...
Reference implementation of the DFT-D4 dispersion correction for molecular and 3D periodic systems. ...
A release candidate for v0.4. Major refactor of build infrastructure and some bugfixes
DFTK v0.6.5 Diff since v0.6.4 Closed issues: Support ARM / aarch64 / "Apple silicon" M-series proce...
Feature release of API improvements. Fortran API can now access dispersion properties (CN, charges,...
Python: API and ASE-wrapper separated Bugfix: read .CHRG file correctly Bugfix: stress tensor is cal...
What's Changed update FSPS and add access to the young and old components of the sed… by @bd-j in h...
DFTB+ is an implementation of the Density Functional based Tight Binding (DFTB) method, containing m...