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Changelog

Version 2.1.1

Released on 2024-07-31.

  • Package for Python 3.10, 3.11, and 3.12.
  • Updated dependencies and workflows.

Version 2.1.0

Released on 2021-05-27.

  • 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).

Version 2.0.2

Released on 2021-05-23.

  • Better error message for invalid inputs to angular_grid.
  • Improve package metadata.

Version 2.0.1

Released on 2021-01-04.

  • Test and build also for Python 3.9.
  • Export also version.

Version 2.0.0

Released on 2021-01-03.

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 <https://github.com/dftlibs/numgrid/tree/cpp-version>__. 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 issue 43 <https://github.com/dftlibs/numgrid/issues/43>__).

Version 1.1.2

Released on 2020-08-14.

  • Unpin version dependencies for Numpy and CFFI.

Version 1.1.1

Released on 2020-04-09.

  • Build warning removed.
  • Add .zenodo.json.

Version 1.1.0

Released on 2019-05-03.

  • 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).

Version 1.0.2

Released on 2018-10-24.

Grid memory management is now client-side

This was done to simplify memory management and avoid memory leaks and strange effects. The client can now query the number of grid points before computing the grid for a certain atom type. Sounds cumbersome but is not a problem in practice. For the Python interface this is not a problem at all since it takes care of that.

Compute one center at a time

Motivation was to simplify code and to make it possible to pre-compute a grid for a certain atom/basis type. This also means that the code can be optimized and parallelized on the client side.

Full basis set does not need to be provided

Great simplification. All that is needed now is the steepest exponent and a set of smallest exponents for each angular momentum.

Separate arrays for x, y, z, and weights

They can be recombined on the client side but it makes it easier to understand how the grid information is stored in memory.

Version 0.5.0

Released on 2016-12-26.