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Releases: dftd3/simple-dftd3

s-dftd3 version 0.4.1

21 Jun 14:55
246b680
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  • 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

30 May 15:45
692ef02
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  • 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

s-dftd3 version 0.3.0

12 Jan 10:12
49547e0
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  • support modified zero damping and modified rational damping
  • add damping parameters for SCAN, rSCAN and r²SCAN
  • allow using of external BLAS library

s-dftd3 version 0.2.0

17 Nov 13:24
87ca9af
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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