NWChem Version 7.0.0 Release Notes

NWChem is now available on Github at
https://github.com/nwchemgit/nwchem

New User Manual wiki pages at
https://github.com/nwchemgit/nwchem/wiki

NWChem 7.0.0 is released as open-source under the ECL 2.0 license.

NWChem 7.0.0 will be released with the latest Global Arrays Toolkit (v5.7).

NEW FUNCTIONALITY 

- Improved and automated Simint Interface.
  The enviromen variable BUILD_SIMINT triggers the download and compilation of the
  Simint library

- DUCC Quantum computing 

- MetaGGA XC functionals for PSPW

- SCAN, rSCANR, regSCAN, NCAP, revM06 and revM06L XC functionals for LCAO DFT

- Python 3 interface

- OpenMP GPU offload (work in progress)

- New library built from basis set files downloaded from the basissetexchange.org website.
  Can be used by setting NWCHEM_BASIS_LIBRARY=$NWCHEM_TOP/src/basis/libraries.bse/

- build of OpenBLAS and Scalapack libraries when the enviroment variables
  BUILD_OPENBLAS and BUILD_SCALAPACK are defined.

BUG FIXES/ENHANCEMENTS

- Improved Python installation options. No env. variables need.
  Only PYTHONVERSION might be supplied.
  Requirement: python and python-config (or v3 variants) in PATH

- improved QA suite

- port to latest GNU compilers (9 and 10)

- port to Flang compiler (aarch64 and x86_64)