Simple DFT-D3 - s-dftd3 version 1.2.1

Changelog

• Documentation updates by @awvwgk in https://github.com/dftd3/simple-dftd3/pull/113, https://github.com/dftd3/simple-dftd3/pull/114, https://github.com/dftd3/simple-dftd3/pull/115
• Access parameter file on Windows by @loriab in https://github.com/dftd3/simple-dftd3/pull/117
• Release version 1.2.1 by @awvwgk in https://github.com/dftd3/simple-dftd3/pull/118

New Contributors

• @loriab made their first contribution in https://github.com/dftd3/simple-dftd3/pull/117

Full Changelog: https://github.com/dftd3/simple-dftd3/compare/v1.2.0...v1.2.1

Scientific Software - Peer-reviewed - Fortran
Published by awvwgk over 1 year ago

Simple DFT-D3 - s-dftd3 version 1.2.0

Changelog

• Do not override grad_output at the end of arguments parsing by @foxtran in https://github.com/dftd3/simple-dftd3/pull/85
• New D3(BJ) parametrizations by @foxtran in https://github.com/dftd3/simple-dftd3/pull/91, https://github.com/dftd3/simple-dftd3/pull/103
• Update documentation by @awvwgk in https://github.com/dftd3/simple-dftd3/pull/100, https://github.com/dftd3/simple-dftd3/pull/107, https://github.com/dftd3/simple-dftd3/pull/108
• Add citations for damping parameters by @awvwgk in https://github.com/dftd3/simple-dftd3/pull/104
• Add tutorial on command line interface by @awvwgk in https://github.com/dftd3/simple-dftd3/pull/106
• Add tutorial on usage of Fortran API by @awvwgk in https://github.com/dftd3/simple-dftd3/pull/111
• Update toml-f to v0.4.1 by @foxtran in https://github.com/dftd3/simple-dftd3/pull/109
• Bump version to 1.2.0 by @awvwgk in https://github.com/dftd3/simple-dftd3/pull/112

New Contributors

• @foxtran made their first contribution in https://github.com/dftd3/simple-dftd3/pull/85

Full Changelog: https://github.com/dftd3/simple-dftd3/compare/v1.1.1...v1.2.0

Scientific Software - Peer-reviewed - Fortran
Published by awvwgk over 1 year ago

Simple DFT-D3 - s-dftd3 version 1.1.1

Changelog

• Workarounds for Cray compilers by @fedepedron in https://github.com/dftd3/simple-dftd3/pull/77
• Fix python3.12 build failure by @wangenau in https://github.com/dftd3/simple-dftd3/pull/79
• Enable build for Python 3.13 by @awvwgk in https://github.com/dftd3/simple-dftd3/pull/82
• Fixes invalid escape sequences by @jevandezande in https://github.com/dftd3/simple-dftd3/pull/78
• Update to version 1.1.1 by @awvwgk in https://github.com/dftd3/simple-dftd3/pull/81

New Contributors

• @fedepedron made their first contribution in https://github.com/dftd3/simple-dftd3/pull/77
• @wangenau made their first contribution in https://github.com/dftd3/simple-dftd3/pull/79
• @jevandezande made their first contribution in https://github.com/dftd3/simple-dftd3/pull/78

Full Changelog: https://github.com/dftd3/simple-dftd3/compare/v1.1.0...v1.1.1

Scientific Software - Peer-reviewed - Fortran
Published by awvwgk over 1 year ago

Simple DFT-D3 - s-dftd3 version 1.1.0

Changelog

• Print atomic dispersion energies by @marvinfriede in https://github.com/dftd3/simple-dftd3/pull/46
• Implementation of Actinides. by @lukaswittmann in https://github.com/dftd3/simple-dftd3/pull/48
• Add config for RTD by @awvwgk in https://github.com/dftd3/simple-dftd3/pull/51
• Update interface for gradient for PySCF 2.4 by @sunqm in https://github.com/dftd3/simple-dftd3/pull/52
• Fix build workflow by @marvinfriede in https://github.com/dftd3/simple-dftd3/pull/47
• Binary distribution for Python 3.12 by @tvogels in https://github.com/dftd3/simple-dftd3/pull/55
• Update CI workflow by @awvwgk in https://github.com/dftd3/simple-dftd3/pull/59
• Enable C language in case we link with MKL by @awvwgk in https://github.com/dftd3/simple-dftd3/pull/58
• Update list of users and implementations by @awvwgk in https://github.com/dftd3/simple-dftd3/pull/60
• Update codecov workflow and actions by @awvwgk in https://github.com/dftd3/simple-dftd3/pull/61
• Remove unused BLAS dependency from project by @awvwgk in https://github.com/dftd3/simple-dftd3/pull/63
• Add workflow based on cibuildwheels by @awvwgk in https://github.com/dftd3/simple-dftd3/pull/65
• Add paper references for packages using s-dftd3 by @awvwgk in https://github.com/dftd3/simple-dftd3/pull/66
• Add damping parameters for revDSD double hybrid functionals by @awvwgk in https://github.com/dftd3/simple-dftd3/pull/71
• Fix periodic PySCF calculations by @aizvorski in https://github.com/dftd3/simple-dftd3/pull/74
• Release version 1.1.0 by @awvwgk in https://github.com/dftd3/simple-dftd3/pull/53

New Contributors

• @marvinfriede made their first contribution in https://github.com/dftd3/simple-dftd3/pull/46
• @lukaswittmann made their first contribution in https://github.com/dftd3/simple-dftd3/pull/48
• @sunqm made their first contribution in https://github.com/dftd3/simple-dftd3/pull/52
• @tvogels made their first contribution in https://github.com/dftd3/simple-dftd3/pull/55
• @aizvorski made their first contribution in https://github.com/dftd3/simple-dftd3/pull/74

Full Changelog: https://github.com/dftd3/simple-dftd3/compare/v1.0.0...v1.1.0

Scientific Software - Peer-reviewed - Fortran
Published by awvwgk over 1 year ago

Simple DFT-D3 - s-dftd3 version 1.0.0

What's Changed

• PySCF: Add support for recording dispersion energy by @awvwgk in https://github.com/dftd3/simple-dftd3/pull/38
• Add PySCF B3LYP variant names and DM21 functionals by @awvwgk in https://github.com/dftd3/simple-dftd3/pull/42
• Add pass-through arguments and allow setting parameters in PySCF wrapper by @awvwgk in https://github.com/dftd3/simple-dftd3/pull/44
• Release version 1.0.0 by @awvwgk in https://github.com/dftd3/simple-dftd3/pull/43

Full Changelog: https://github.com/dftd3/simple-dftd3/compare/v0.7.0...v1.0.0

Scientific Software - Peer-reviewed - Fortran
Published by awvwgk over 2 years ago

Simple DFT-D3 - s-dftd3 version 0.7.0

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

Scientific Software - Peer-reviewed - Fortran
Published by awvwgk over 3 years ago

Simple DFT-D3 - s-dftd3 version 0.6.0

• 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/)

Scientific Software - Peer-reviewed - Fortran
Published by awvwgk almost 4 years ago

Simple DFT-D3 - 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

Scientific Software - Peer-reviewed - Fortran
Published by awvwgk about 4 years ago

Simple DFT-D3 - s-dftd3 version 0.5.0

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

Scientific Software - Peer-reviewed - Fortran
Published by awvwgk about 4 years ago

Simple DFT-D3 - 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

Scientific Software - Peer-reviewed - Fortran
Published by awvwgk over 4 years ago

Simple DFT-D3 - 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

Scientific Software - Peer-reviewed - Fortran
Published by awvwgk over 4 years ago

Simple DFT-D3 - 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

Scientific Software - Peer-reviewed - Fortran
Published by awvwgk over 4 years ago

Simple DFT-D3 - s-dftd3 version 0.3.0

• support modified zero damping and modified rational damping
• add damping parameters for SCAN, rSCAN and r²SCAN
• allow using of external BLAS library

Scientific Software - Peer-reviewed - Fortran
Published by awvwgk about 5 years ago

Simple DFT-D3 - s-dftd3 version 0.2.0

Initial version of the DFT-D3 reimplementation

• supports molecular and 3D periodic input
• rational (Becke–Johnson) and zero (Chai–Head-Gordon) damping available
• threaded implementation using OpenMP
• Fortran and C API access available

Scientific Software - Peer-reviewed - Fortran
Published by awvwgk over 5 years ago