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

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

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

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_directory with file(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

s-dftd3 version 0.6.0

• Calculate CN derivatives on-the-fly to reduce memory demand (4c6c782)
• Add type generic macros to C API for deleting objects (d495322)
• Update to CODATA2018 (https://github.com/awvwgk/simple-dftd3/pull/15)
• Add ASE calculator (2e99c76)
• Release on PyPI (https://pypi.org/project/dftd3/)

s-dftd3 version 0.5.1

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

s-dftd3 version 0.5.0

Changes in library

• correctly catch exceptional values in D3 model (c0305b4, fixes dftbplus/dftbplus#871)
• support for pair-resolved dispersion energies (d7a382b)
• update handling of parameter constructors in Python (1961f9e)
• support optimized power damping (bca2de2, see awvwgk#6)
• support parameter data file for loading damping parameters (e151502, see awvwgk#9)
• JSON dump includes damping parameters (5642677)
• allow changing of realspace cutoff in the C and Python API (see awvwgk#10)

SHA256

1447a230d6f89d1959a5c4731284575fa77f4e95640d333c5f0170ea486a286b  s-dftd3-0.5.0.tar.xz

s-dftd3 version 0.4.2

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

s-dftd3 version 0.4.1

• 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

s-dftd3 version 0.4.0

• improve meson build to allow installation of module files
• refactor damping parameter constructors to work without structure_type
• cleanup C API, fix header files
• finish Python API
• add integration for QCSchema
• support CMake as build system