Dftd3

Changelog

* Documentation updates by awvwgk in https://github.com/dftd3/simple-dftd3/pull/113, https://github.com/dftd3/simple-dftd3/pull/114, https://github.com/dftd3/simple-dftd3/pull/115
* Access parameter file on Windows by loriab in https://github.com/dftd3/simple-dftd3/pull/117
* Release version 1.2.1 by awvwgk in https://github.com/dftd3/simple-dftd3/pull/118

New Contributors
* loriab made their first contribution in https://github.com/dftd3/simple-dftd3/pull/117

**Full Changelog**: https://github.com/dftd3/simple-dftd3/compare/v1.2.0...v1.2.1

Changelog

* Do not override grad_output at the end of arguments parsing by foxtran in https://github.com/dftd3/simple-dftd3/pull/85
* New D3(BJ) parametrizations by foxtran in https://github.com/dftd3/simple-dftd3/pull/91, https://github.com/dftd3/simple-dftd3/pull/103
* Update documentation by awvwgk in https://github.com/dftd3/simple-dftd3/pull/100, https://github.com/dftd3/simple-dftd3/pull/107, https://github.com/dftd3/simple-dftd3/pull/108
* Add citations for damping parameters by awvwgk in https://github.com/dftd3/simple-dftd3/pull/104
* Add tutorial on command line interface by awvwgk in https://github.com/dftd3/simple-dftd3/pull/106
* Add tutorial on usage of Fortran API by awvwgk in https://github.com/dftd3/simple-dftd3/pull/111
* Update toml-f to v0.4.1 by foxtran in https://github.com/dftd3/simple-dftd3/pull/109
* Bump version to 1.2.0 by awvwgk in https://github.com/dftd3/simple-dftd3/pull/112

New Contributors
* foxtran made their first contribution in https://github.com/dftd3/simple-dftd3/pull/85

**Full Changelog**: https://github.com/dftd3/simple-dftd3/compare/v1.1.1...v1.2.0

Changelog

* Workarounds for Cray compilers by fedepedron in https://github.com/dftd3/simple-dftd3/pull/77
* Fix python3.12 build failure by wangenau in https://github.com/dftd3/simple-dftd3/pull/79
* Enable build for Python 3.13 by awvwgk in https://github.com/dftd3/simple-dftd3/pull/82
* Fixes invalid escape sequences by jevandezande in https://github.com/dftd3/simple-dftd3/pull/78
* Update to version 1.1.1 by awvwgk in https://github.com/dftd3/simple-dftd3/pull/81

New Contributors
* fedepedron made their first contribution in https://github.com/dftd3/simple-dftd3/pull/77
* wangenau made their first contribution in https://github.com/dftd3/simple-dftd3/pull/79
* jevandezande made their first contribution in https://github.com/dftd3/simple-dftd3/pull/78

**Full Changelog**: https://github.com/dftd3/simple-dftd3/compare/v1.1.0...v1.1.1

Changelog
* Print atomic dispersion energies by marvinfriede in https://github.com/dftd3/simple-dftd3/pull/46
* Implementation of Actinides. by lukaswittmann in https://github.com/dftd3/simple-dftd3/pull/48
* Add config for RTD by awvwgk in https://github.com/dftd3/simple-dftd3/pull/51
* Update interface for gradient for PySCF 2.4 by sunqm in https://github.com/dftd3/simple-dftd3/pull/52
* Fix build workflow by marvinfriede in https://github.com/dftd3/simple-dftd3/pull/47
* Binary distribution for Python 3.12 by tvogels in https://github.com/dftd3/simple-dftd3/pull/55
* Update CI workflow by awvwgk in https://github.com/dftd3/simple-dftd3/pull/59
* Enable C language in case we link with MKL by awvwgk in https://github.com/dftd3/simple-dftd3/pull/58
* Update list of users and implementations by awvwgk in https://github.com/dftd3/simple-dftd3/pull/60
* Update codecov workflow and actions by awvwgk in https://github.com/dftd3/simple-dftd3/pull/61
* Remove unused BLAS dependency from project by awvwgk in https://github.com/dftd3/simple-dftd3/pull/63
* Add workflow based on cibuildwheels by awvwgk in https://github.com/dftd3/simple-dftd3/pull/65
* Add paper references for packages using s-dftd3 by awvwgk in https://github.com/dftd3/simple-dftd3/pull/66
* Add damping parameters for revDSD double hybrid functionals by awvwgk in https://github.com/dftd3/simple-dftd3/pull/71
* Fix periodic PySCF calculations by aizvorski in https://github.com/dftd3/simple-dftd3/pull/74
* Release version 1.1.0 by awvwgk in https://github.com/dftd3/simple-dftd3/pull/53

New Contributors
* marvinfriede made their first contribution in https://github.com/dftd3/simple-dftd3/pull/46
* lukaswittmann made their first contribution in https://github.com/dftd3/simple-dftd3/pull/48
* sunqm made their first contribution in https://github.com/dftd3/simple-dftd3/pull/52
* tvogels made their first contribution in https://github.com/dftd3/simple-dftd3/pull/55
* aizvorski made their first contribution in https://github.com/dftd3/simple-dftd3/pull/74

**Full Changelog**: https://github.com/dftd3/simple-dftd3/compare/v1.0.0...v1.1.0

Changelog

* PySCF: Add support for recording dispersion energy by awvwgk in https://github.com/dftd3/simple-dftd3/pull/38
* Add PySCF B3LYP variant names and DM21 functionals by awvwgk in https://github.com/dftd3/simple-dftd3/pull/42
* Add pass-through arguments and allow setting parameters in PySCF wrapper by awvwgk in https://github.com/dftd3/simple-dftd3/pull/44
* Release version 1.0.0 by awvwgk in https://github.com/dftd3/simple-dftd3/pull/43

**Full Changelog**: https://github.com/dftd3/simple-dftd3/compare/v0.7.0...v1.0.0

Changelog

* Support PySCF by awvwgk in https://github.com/dftd3/simple-dftd3/pull/17
* Add support for 1D and 2D periodic boundary conditions by awvwgk in https://github.com/dftd3/simple-dftd3/pull/18
* Update install-mod.py by kjelljorner in https://github.com/dftd3/simple-dftd3/pull/19
* Switch to meson-python as build system by awvwgk in https://github.com/dftd3/simple-dftd3/pull/20
* Add parameters for B97-3c by hebrewsnabla in https://github.com/dftd3/simple-dftd3/pull/26
* replace deprecated `make_directory` with `file(MAKE_DIRECTORY)` by e-kwsm in https://github.com/dftd3/simple-dftd3/pull/21
* Use consistent s9 parameters in parameters file by awvwgk in https://github.com/dftd3/simple-dftd3/pull/28
* Mark Python source installation as non-pure by awvwgk in https://github.com/dftd3/simple-dftd3/pull/29
* Use conda-forge instead of PyPI to provision sdist workflow by awvwgk in https://github.com/dftd3/simple-dftd3/pull/31
* Bump to version 0.7.0 by awvwgk in https://github.com/dftd3/simple-dftd3/pull/32

New Contributors

* kjelljorner made their first contribution in https://github.com/dftd3/simple-dftd3/pull/19
* hebrewsnabla made their first contribution in https://github.com/dftd3/simple-dftd3/pull/26
* e-kwsm made their first contribution in https://github.com/dftd3/simple-dftd3/pull/21

**Full Changelog**: https://github.com/dftd3/simple-dftd3/compare/v0.6.0...v0.7.0