v1.3.0

v1.3.0 release. This release focuses on compatibility across different architectures and compilers in addition to new computers for orbitals-on-a-grid which is up to 10x faster than computation of a collocation matrix following by a summation.

Notes:

• Adds direct orbitals-on-a-grid computation.
• New documentation website: https://gau2grid.readthedocs.io/en/latest/
• mm_malloc has been changed to the pragma ALIGNED_MALLOC for greater compiler and platform compatibility.
• The precomputed RSH coefficients now use the Python Decimal module for greater platform compatibility.
• Added PGI compilers to the compiler comparability suite.
• Inner loop optimizations from VTune recommendations.
• Adds Molden cartesian output ordering.

v1.2.0

Full v1.2.0 release.

Notes:

• Gau2Grid has been updated to be compatible with MSVC.

v1.1.0

Full v1.1.0 release.

Notes:

• Gau2Grid can now be compiled with different cartesian and spherical output orders:
  -DCARTESIAN_ORDER - The cartesian ordering of the basis functions (row)
  -DSPHERICAL_ORDER - The spherical ordering of the basis functions (cca, gaussian)

v1.0.1

Full v1.0.1 release.

Notes:

• setup.py Can now compile and install a full C version of gau2grid.
• Added versioneer.
• Compiler splits higher angular momentum into smaller loops for more efficient vectorization and reduction of compile time.
• Auto decision of cache alignment sizes.
• Saves RSH coefficients to file so mpmath is no longer required.
• Expands testing matrix to more LLVM and GCC versions.

Patch:

• CMake version is now correct.

v1.0 Release

Full v1.0 release.

Notes:

• setup.py Can now compile and install a full C version of gau2grid.
• Added versioneer.
• Compiler splits higher angular momentum into smaller loops for more efficient vectorization and reduction of compile time.
• Auto decision of cache alignment sizes.
• Saves RSH coefficients to file so mpmath is no longer required.
• Expands testing matrix to more LLVM and GCC versions.

v0.1 Beta Release

Advertised Version: 0.1
Continuous Version: 0.1
Release Date: 13 Dec 2017
Documentation: N/A
Availability: Public, GitHub source, CMake build

Features:

• Arbitrary angular momentum gaussian to cartesian collocation grids.
• Spherical transforms available.
• NumPy and optimized C references available.
• Naive and fast rectangular transpose functions.
• Fully test suite.