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Releases: dftlibs/numgrid

numgrid v2.1.0

26 May 22:07
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  • Add Krack-Köster radial grid (radial_grid_kk).
  • Rename radial_grid to radial_grid_lmg.
  • Make it possible to evaluate LMG grid by basis set name (radial_grid_lmg_bse).

numgrid v2.0.2

23 May 11:58
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  • Better error message for invalid inputs to angular_grid.
  • Improve package metadata.

numgrid v2.0.1

04 Jan 19:23
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  • Test and build also for Python 3.9.
  • Export also version string in the Python module.

numgrid v2.0.0

03 Jan 14:47
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The API changed for easier maintenance and simpler use:

  • No initialization or deallocation necessary.
  • One-step instead of two steps (since the radial grid generation time is
    negligible compared to space partitioning, it did not make sense anymore to
    separate these steps and introduce a state).
  • alpha_min is given as dictionary which saves an argument and simplifies
    explaining the API.
  • The library now provides Rust and Python bindings. It used to provide C and
    Fortran bindings. The C/Fortran code lives on on the `cpp-version\ branch. I might bring the
    C interfaces back into the Rust code if there is sufficient interest/need.
  • Note that the API will probably change again as soon as support for more
    quadratures is added (see #43).

numgrid v1.1.2

14 Aug 15:21
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  • Unpin version dependencies for Numpy and CFFI.

numgrid v1.1.1

09 Apr 15:10
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  • Build warning removed.
  • Add .zenodo.json.

numgrid v1.1.0

03 May 08:45
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  • Do not append "numgrid" to install prefix within CMake.
  • Install both shared and static libraries.
  • Fortran support by default OFF.
  • Python interface allows to specify the basis set instead of explicit exponent ranges (this uses https://github.com/MolSSI-BSE/basis_set_exchange).

numgrid v1.0.2

24 Oct 09:39
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  • Grid memory management is now client-side.
  • Compute one center at a time.
  • Full basis set does not need to be provided.
  • Separate arrays for x, y, z, and weights.
  • Use Pipfile instead of requirements.txt.
  • Simplify CMake structure.
  • Require C++11.

numgrid v0.5.1

07 Oct 10:14
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adapt test to updated version