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Recent Releases of dftd4

dftd4 - DFT-D4 version 3.7.0

Changelog

  • Command line option for functional listing by @marvinfriede in https://github.com/dftd4/dftd4/pull/219
  • Add D4 parameters for RSHs by @marvinfriede in https://github.com/dftd4/dftd4/pull/220
  • Add config for RTD by @awvwgk in https://github.com/dftd4/dftd4/pull/226
  • Actinides by @marvinfriede in https://github.com/dftd4/dftd4/pull/227
  • Update mamba provider by @marvinfriede in https://github.com/dftd4/dftd4/pull/228
  • Actinide Update by @marvinfriede in https://github.com/dftd4/dftd4/pull/229
  • Update interface for gradient for PySCF 2.4 by @awvwgk in https://github.com/dftd4/dftd4/pull/230
  • Fix sorting functional names by @marvinfriede in https://github.com/dftd4/dftd4/pull/232
  • r2SCAN double-hybrid and wr2SCAN range-separated hybrid parameters. by @lukaswittmann in https://github.com/dftd4/dftd4/pull/225
  • Correction to Am and Cm electronegativities by @lukaswittmann in https://github.com/dftd4/dftd4/pull/233
  • Add libxc functional names by @marvinfriede in https://github.com/dftd4/dftd4/pull/234
  • Fix Ac parameters by @marvinfriede in https://github.com/dftd4/dftd4/pull/242
  • Fix wheel workflow by @marvinfriede in https://github.com/dftd4/dftd4/pull/250
  • Fix Python workflow by @marvinfriede in https://github.com/dftd4/dftd4/pull/251
  • Fix passing atomic numbers from PySCF to D4 interface by @marvinfriede in https://github.com/dftd4/dftd4/pull/248
  • Fix periodic PySCF calculations by @aizvorski in https://github.com/dftd4/dftd4/pull/254
  • Treat Intel LLVM compiler as standard Intel compiler (#252) by @hongyi-zhao in https://github.com/dftd4/dftd4/pull/253
  • Release version 3.7.0 by @awvwgk in https://github.com/dftd4/dftd4/pull/231

New Contributors

  • @lukaswittmann made their first contribution in https://github.com/dftd4/dftd4/pull/225
  • @aizvorski made their first contribution in https://github.com/dftd4/dftd4/pull/254
  • @hongyi-zhao made their first contribution in https://github.com/dftd4/dftd4/pull/253

Full Changelog: https://github.com/dftd4/dftd4/compare/v3.6.0...v3.7.0

- Fortran
Published by awvwgk over 1 year ago

dftd4 - DFT-D4 version 3.6.0

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

- Fortran
Published by awvwgk over 2 years ago

dftd4 - DFT-D4 version 3.5.0

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

- Fortran
Published by marvinfriede about 3 years ago

dftd4 - DFT-D4 version 3.4.0

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

- Fortran
Published by awvwgk almost 4 years ago

dftd4 - DFT-D4 release 3.3.0

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)

- Fortran
Published by awvwgk over 4 years ago

dftd4 - DFT-D4 release 3.2.0

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

- Fortran
Published by awvwgk almost 5 years ago

dftd4 - Bleeding edge version

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

- Fortran
Published by github-actions[bot] almost 5 years ago

dftd4 - DFT-D4 release 3.1.0

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

- Fortran
Published by awvwgk about 5 years ago

dftd4 - DFT-D4 release 3.0.0

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)

- Fortran
Published by awvwgk about 5 years ago

dftd4 - DFT-D4 release 2.5.0

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

- Fortran
Published by awvwgk about 6 years ago

dftd4 - DFT-D4 version 2.4.0

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

- Fortran
Published by f3rmion about 6 years ago

dftd4 - DFT-D4 version 2.3.2

  • Python: API and ASE-wrapper separated
  • Bugfix: read .CHRG file correctly
  • Bugfix: stress tensor is calculated correctly
  • Fortran mod-files are now installed with ninja install

- Fortran
Published by awvwgk over 6 years ago

dftd4 - DFT-D4 version 2.3.1

  • Bugfix: argparser logic :beetle:
  • Bugfix: distance calculator for PBC had wrong indices for ii' case :beetle:
  • Compatibility: OSX build enabled
  • Compatibility: C-API changes
  • Compatibility: Python 3.5 support
  • Wrap file for dependency management with meson
  • openblas accepted as la_backend-option, custom backend enabled for build

- Fortran
Published by awvwgk over 6 years ago

dftd4 - DFT-D4 version 2.3

dftd4 version for molecular and 3D periodic systems. This version includes a reworked C-API and a new Python wrapper.

- Fortran
Published by awvwgk over 6 years ago