Dftd3

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

- Calculate CN derivatives on-the-fly to reduce memory demand (4c6c7825ba25288d62047a1ecf8edaccecd7061a)
- Add type generic macros to C API for deleting objects (d495322ba74c41e67953b2d5e3437607c4165cfc)
- Update to CODATA2018 (https://github.com/awvwgk/simple-dftd3/pull/15)
- Add ASE calculator (2e99c76cb44331fbabd9575724cd449d26732bf8)
- Release on PyPI (https://pypi.org/project/dftd3/)

Bugfix release

- correct installation of Python model (include QCSchema support)
- improve possibility to find Python dependency when building CFFI module
- more flexibility for handling keyword arguments when constructing damping parameters in Python API

Changes in library

- correctly catch exceptional values in D3 model (c0305b4aebfde1652a9256ece8f8c8f4784fe2be, fixes https://github.com/dftbplus/dftbplus/issues/871)
- support for pair-resolved dispersion energies (d7a382b8bbaa788797e3b80121b562104f7c4f15)
- update handling of parameter constructors in Python (1961f9ed0bf03085144b76c8b19beea576190113)
- support optimized power damping (bca2de2dffca1a7a70e206eb0d26767e500075ea, see https://github.com/awvwgk/simple-dftd3/issues/6)
- support parameter data file for loading damping parameters (e1515020567aa25f542f132c5a27f5551c8b4952, see https://github.com/awvwgk/simple-dftd3/issues/9)
- JSON dump includes damping parameters (5642677b691d2496ca7c8deca0ca85b1d56eddd8)
- allow changing of realspace cutoff in the C and Python API (see https://github.com/awvwgk/simple-dftd3/issues/10)

SHA256

1447a230d6f89d1959a5c4731284575fa77f4e95640d333c5f0170ea486a286b s-dftd3-0.5.0.tar.xz

**New damping parameters**

- Add rational damping parameters from GMTKN55
- Add damping parameters for wB97X, B97M and wB97M

**Build system improvements**

- Simplify finding of dependencies in meson
- Update dependency handling logic in meson and CMake

- fix debug build with Intel due to many continuation lines
- use array bound remapping when initializing C6 coefficients to improve compilation speed of Intel compiler
- fix OpenMP statements which cased an ICE with GCC10
- allow disabling of C-API when building as subproject in meson or CMake superprojects
- simplify installation of Python API with pip