Releases: dftd3/simple-dftd3
Releases · dftd3/simple-dftd3
s-dftd3 version 1.4.0
Support optional smooth realspace cutoffs
Full Changelog: v1.3.2...v1.4.0
s-dftd3 version 1.3.2
Bugfix for gradient of ATM contribution in #180
Full Changelog: v1.3.1...v1.3.2
s-dftd3 version 1.3.1
Contributors
ajz34 and awvwgk
Assets 2
s-dftd3 version 1.3.0
Changelog
- Add support for counter-poise calculations by @awvwgk in #116
- Update validation test by @awvwgk in #126
- Update workflow for building wheels by @awvwgk in #127
- Update references by @awvwgk in #129
- Add LibXC alias xc names in param.f90 by @jamesagreen in #130
- Add FHI-aims to users of s-dftd3 library list by @jamesagreen in #131
- Fix gnu installation in python CI by @thfroitzheim in #134
- Fix Bus Error with LLVMFlang by @foxtran in #133
- Fix doc build by @marvinfriede in #136
- Move coordination number and common data to mctc-lib by @thfroitzheim in #135
- Replace OMP reductions by @marvinfriede in #137
- Small optimization of atm.f90 by @foxtran in #139
- Add CF22D zero damping parameters by @awvwgk in #140
- Support counter-poise calculations in Python API by @awvwgk in #128
- Exclude meson version 1.8.0 by @awvwgk in #142
- Fix typos referencing D4 instead of D3 by @awvwgk in #152
- Update documented alp default in ASE calculator by @awvwgk in #153
- Fix CI: update Meson, macOS runner, and migrate to meson-python by @awvwgk in #161
- Add parameters for PBEsol by @awvwgk in #158
- Potential fix for code scanning alert no. 11: Unused import by @awvwgk in #164
- Guard type generic macro from C++ compilation by @awvwgk in #162
- Support Skala-1.0 functional by @awvwgk in #163
- Add D3(CSO) damping function support by @awvwgk in #165
- Allow modifying cutoff values from ASE calculator by @awvwgk in #154
- Add VASP to comparison documentation by @ftran1 in #169
- Optimization of D3 calculation by @awvwgk in #172
- adapt for QCSchema v2 and Python v3.14 by @loriab in #170
- Update parameters by @awvwgk in #174
- Release version 1.3.0 by @awvwgk in #141
New Contributors
- @jamesagreen made their first contribution in #130
- @thfroitzheim made their first contribution in #134
- @ftran1 made their first contribution in #169
Full Changelog: v1.2.1...v1.3.0
Contributors
loriab, awvwgk, and 5 other contributors
Assets 72
s-dftd3 version 1.2.1
Contributors
loriab and awvwgk
Assets 80
s-dftd3 version 1.2.0
Changelog
- Do not override grad_output at the end of arguments parsing by @foxtran in #85
- New D3(BJ) parametrizations by @foxtran in #91, #103
- Update documentation by @awvwgk in #100, #107, #108
- Add citations for damping parameters by @awvwgk in #104
- Add tutorial on command line interface by @awvwgk in #106
- Add tutorial on usage of Fortran API by @awvwgk in #111
- Update toml-f to v0.4.1 by @foxtran in #109
- Bump version to 1.2.0 by @awvwgk in #112
New Contributors
Full Changelog: v1.1.1...v1.2.0
Contributors
awvwgk and foxtran
Assets 78
s-dftd3 version 1.1.1
Changelog
- Workarounds for Cray compilers by @fedepedron in #77
- Fix python3.12 build failure by @wangenau in #79
- Enable build for Python 3.13 by @awvwgk in #82
- Fixes invalid escape sequences by @jevandezande in #78
- Update to version 1.1.1 by @awvwgk in #81
New Contributors
- @fedepedron made their first contribution in #77
- @wangenau made their first contribution in #79
- @jevandezande made their first contribution in #78
Full Changelog: v1.1.0...v1.1.1
Contributors
jevandezande, wangenau, and 2 other contributors
Assets 78
s-dftd3 version 1.1.0
Changelog
- Print atomic dispersion energies by @marvinfriede in #46
- Implementation of Actinides. by @lukaswittmann in #48
- Add config for RTD by @awvwgk in #51
- Update interface for gradient for PySCF 2.4 by @sunqm in #52
- Fix build workflow by @marvinfriede in #47
- Binary distribution for Python 3.12 by @tvogels in #55
- Update CI workflow by @awvwgk in #59
- Enable C language in case we link with MKL by @awvwgk in #58
- Update list of users and implementations by @awvwgk in #60
- Update codecov workflow and actions by @awvwgk in #61
- Remove unused BLAS dependency from project by @awvwgk in #63
- Add workflow based on cibuildwheels by @awvwgk in #65
- Add paper references for packages using s-dftd3 by @awvwgk in #66
- Add damping parameters for revDSD double hybrid functionals by @awvwgk in #71
- Fix periodic PySCF calculations by @aizvorski in #74
- Release version 1.1.0 by @awvwgk in #53
New Contributors
- @marvinfriede made their first contribution in #46
- @lukaswittmann made their first contribution in #48
- @sunqm made their first contribution in #52
- @tvogels made their first contribution in #55
- @aizvorski made their first contribution in #74
Full Changelog: v1.0.0...v1.1.0
Contributors
tvogels, sunqm, and 4 other contributors
Assets 52
s-dftd3 version 1.0.0
Changelog
- PySCF: Add support for recording dispersion energy by @awvwgk in #38
- Add PySCF B3LYP variant names and DM21 functionals by @awvwgk in #42
- Add pass-through arguments and allow setting parameters in PySCF wrapper by @awvwgk in #44
- Release version 1.0.0 by @awvwgk in #43
Full Changelog: v0.7.0...v1.0.0
Contributors
awvwgk
Assets 18
s-dftd3 version 0.7.0
Changelog
- Support PySCF by @awvwgk in #17
- Add support for 1D and 2D periodic boundary conditions by @awvwgk in #18
- Update install-mod.py by @kjelljorner in #19
- Switch to meson-python as build system by @awvwgk in #20
- Add parameters for B97-3c by @hebrewsnabla in #26
- replace deprecated
make_directorywithfile(MAKE_DIRECTORY)by @e-kwsm in #21 - Use consistent s9 parameters in parameters file by @awvwgk in #28
- Mark Python source installation as non-pure by @awvwgk in #29
- Use conda-forge instead of PyPI to provision sdist workflow by @awvwgk in #31
- Bump to version 0.7.0 by @awvwgk in #32
New Contributors
- @kjelljorner made their first contribution in #19
- @hebrewsnabla made their first contribution in #26
- @e-kwsm made their first contribution in #21
Full Changelog: v0.6.0...v0.7.0
Contributors
e-kwsm, awvwgk, and 2 other contributors