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 pragmaALIGNED_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.