Dftd4 Versions Save

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

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

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

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

Complete rewrite of DFT-D4 to get this project in a more sustainable shape. This change introduces API breakage (Fortran, C and Python API), therefore leads to a major version bump.

• improve unit testing and more testcases
• cleaner Fortran API via one single module
• more robust C API with void* based Fortran objects
• CFFI based Python API instead of ctypes based interface
• fixes issues with Intel 19
• uses mctc-lib as geometry backend
• remove EEQ implementation and create separate project
• uses multicharge library for EEQ model
• more stable choice of Ewald parameter (results for periodic calculations might differ slightly)

• parameters for DFTB
• parameters for revDSD double hybrid functionals
• serialization of calculation results to JSON or TOML

• Bugfix: i->i' contribution is calculated correctly :beetle: