Dftd4

Many thanks to Marvin Friede (marvinfriede) and Eisuke Kawashima (e-kwsm) for contributing to this release.

Changelog

* Update wheel workflow by awvwgk in https://github.com/dftd4/dftd4/pull/187
* Provision CI from conda-forge by awvwgk in https://github.com/dftd4/dftd4/pull/194
* PySCF: Capture dispersion energy in scf_summary by awvwgk in https://github.com/dftd4/dftd4/pull/193
* Catch unsupported elements by marvinfriede in https://github.com/dftd4/dftd4/pull/189
* Delay creation of API object to avoid memory leak by awvwgk in https://github.com/dftd4/dftd4/pull/196
* Minor fixes by e-kwsm in https://github.com/dftd4/dftd4/pull/198
* Replace merge statements for optional parameters by marvinfriede in https://github.com/dftd4/dftd4/pull/202
* Make Python installation pure: false by default by awvwgk in https://github.com/dftd4/dftd4/pull/210
* Move to meson-python for Python bindings by awvwgk in https://github.com/dftd4/dftd4/pull/213

**Full Changelog**: https://github.com/dftd4/dftd4/compare/v3.5.0...v3.6.0

Thanks to Ty Balduf (TyBalduf), Sebastian Ehlert (awvwgk), Eisuke Kawashima (e-kwsm) and Daniel Mejia-Rodriguez (dmejiar) for contributing to this release.

Changelog

* Add workflow for building wheels by awvwgk in https://github.com/dftd4/dftd4/pull/155
* Add support for PySCF by awvwgk in https://github.com/dftd4/dftd4/pull/156
* replace deprecated `make_directory` with `file(MAKE_DIRECTORY)` by e-kwsm in https://github.com/dftd4/dftd4/pull/160
* Fix finding of MKL for Intel 2021 and newer by awvwgk in https://github.com/dftd4/dftd4/pull/162
* Use meson-python to generate sdist for Python bindings by awvwgk in https://github.com/dftd4/dftd4/pull/163
* Add documentation pages by awvwgk in https://github.com/dftd4/dftd4/pull/164
* build(cmake): enable language C to use MKL as BLAS by e-kwsm in https://github.com/dftd4/dftd4/pull/172
* Export API routines for MSVC compiler by TyBalduf in https://github.com/dftd4/dftd4/pull/176
* ILP64 support by dmejiar in https://github.com/dftd4/dftd4/pull/166
* test(C): do not use assert by e-kwsm in https://github.com/dftd4/dftd4/pull/175
* test: enable C API test if WITH_API is true by e-kwsm in https://github.com/dftd4/dftd4/pull/173
* Add the reference data base back by awvwgk in https://github.com/dftd4/dftd4/pull/115
* Add CodeQL workflow for GitHub code scanning by lgtm-com in https://github.com/dftd4/dftd4/pull/179
* Add Hessian support by TyBalduf in https://github.com/dftd4/dftd4/pull/180
* Add dllexport for numerical hessian by TyBalduf in https://github.com/dftd4/dftd4/pull/181
* Read .CHRG from the same directory as input file by marvinfriede in https://github.com/dftd4/dftd4/pull/182
* Allow passing through values for dispersion model by awvwgk in https://github.com/dftd4/dftd4/pull/184
* Add error testing for C-API by awvwgk in https://github.com/dftd4/dftd4/pull/186

New Contributors
* TyBalduf made their first contribution in https://github.com/dftd4/dftd4/pull/176
* dmejiar made their first contribution in https://github.com/dftd4/dftd4/pull/166
* marvinfriede made their first contribution in https://github.com/dftd4/dftd4/pull/182

**Full Changelog**: https://github.com/dftd4/dftd4/compare/v3.4.0...v3.5.0

bleed
Created on 2022/11/28, 19:13 UTC by TyBalduf with commit 2df5ee34b83e673f8b9cd5ca7c8572787485e28d.
This is an automated distribution of the latest `dftd4` version. It contains the latest features and possibly also the newest bugs. Use with caution!
https://github.com/dftd4/dftd4/actions/runs/3567867705

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)
* Wheels (manylinux) available on PyPI (https://pypi.org/project/dftd4)

New parameters

* 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

Thanks to Bálint Aradi (aradi) and Eisuke Kawashima (e-kwsm) for contributing to this release.

- use `np.ascontiguousarray` in Python API to transfer arrays to C (https://github.com/dftd4/dftd4/pull/99)
- allow selection of reference charges when creating dispersion model (https://github.com/dftd4/dftd4/pull/100)
- update documentation (https://github.com/dftd4/dftd4/pull/103, https://github.com/dftd4/dftd4/pull/104, https://github.com/dftd4/dftd4/pull/116, https://github.com/dftd4/dftd4/pull/117)
- support CMake build system (https://github.com/dftd4/dftd4/pull/105, https://github.com/dftd4/dftd4/pull/110, https://github.com/dftd4/dftd4/pull/114)
- allow linking against custom linear algebra backend in meson (https://github.com/dftd4/dftd4/pull/106)
- simplify installation process for Python API with setuptools (https://github.com/dftd4/dftd4/pull/109)
- add compatibility layer for integration with Vasp (https://github.com/dftd4/dftd4/pull/113)

Feature release

- Allow pairwise resolved dispersion calculation
- Allow linking against MKL real time library
- Enable usage parameter data file in Python API
- Install module files in meson to `include/dftd4/<compiler-id>-<compiler-version>/`
- Convenience function to combine `DFTD4` with other ASE calculators
- Pip can now be used to build extension module against existing DFT-D4 installation

Feature release of API improvements.

- Fortran API can now access dispersion properties (CN, charges, C6, α)
- C API can now construct dispersion model with customized parameters
- Python API supports now QCSchema and ASE integration