Releases: dftlibs/numgrid
Releases · dftlibs/numgrid
numgrid v2.1.1
numgrid v2.1.0
- Add Krack-Köster radial grid (
radial_grid_kk
). - Rename
radial_grid
toradial_grid_lmg
. - Make it possible to evaluate LMG grid by basis set name (
radial_grid_lmg_bse
).
numgrid v2.0.2
- Better error message for invalid inputs to angular_grid.
- Improve package metadata.
numgrid v2.0.1
- Test and build also for Python 3.9.
- Export also version string in the Python module.
numgrid v2.0.0
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
- Unpin version dependencies for Numpy and CFFI.
numgrid v1.1.1
- Build warning removed.
- Add .zenodo.json.
numgrid v1.1.0
- 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
- 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 ofrequirements.txt
. - Simplify CMake structure.
- Require C++11.
numgrid v0.5.1
adapt test to updated version