Published April 29, 2022
| Version v3.4.0
Software
Open
dftd4/dftd4: DFT-D4 version 3.4.0
Creators
- 1. @grimme-lab
- 2. @ThePrototypers @AstraZeneca
- 3. University of Bremen
- 4. Georgia Tech
- 5. Cardiff University
Description
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 is set to FALSE (https://github.com/dftd4/dftd4/pull/139)
- Add information on FreeBSD port (https://github.com/dftd4/dftd4/pull/142)
- Allow more flexible adjustment of Python version (https://github.com/dftd4/dftd4/pull/145)
- Pin fetched dependency versions in cmake build (https://github.com/dftd4/dftd4/pull/146)
- Allow adjusting of module install subdirectory (https://github.com/dftd4/dftd4/pull/143)
- Update to CODATA 2018 (https://github.com/dftd4/dftd4/pull/151)
- Add type generic macro for deleting API objects (https://github.com/dftd4/dftd4/pull/152)
- PBEsol, AM05, MN12sx (https://github.com/dftd4/dftd4/pull/132)
- HSE03, HSE06, HSE12, HSE12S, HSESOL (https://github.com/dftd4/dftd4/pull/134)
- r²SCAN hybrids (https://github.com/dftd4/dftd4/pull/141)
Full Changelog: https://github.com/dftd4/dftd4/compare/v3.3.0...v3.4.0
Files
dftd4/dftd4-v3.4.0.zip
Files
(289.1 kB)
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md5:08c899e8829be14f6e1616a23b55930b
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Additional details
Related works
- Is supplement to
- https://github.com/dftd4/dftd4/tree/v3.4.0 (URL)