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v1.3.0

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@dgasmith dgasmith released this 01 Dec 22:13
· 104 commits to master since this release
69e0080

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.