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release.notes.7.0.1
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release.notes.7.0.1
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NWChem Version 7.0.1 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 7.0.1 is released as open-source under the ECL 2.0 license.
NWChem 7.0.1 will be released with the latest Global Arrays Toolkit (v5.7.2).
The 7.0.1 release is a maintenance release containing fixes/enhancements for the NWChem 7.0.0 tree
NEW FUNCTIONALITY
N/A
BUG FIXES/ENHANCEMENTS
* nwpw module: fixed error in reading semicore-stress
* nwpw module: fix for case when peigs is not available and scalapack is
* mcscf module: fix for case when peigs is not available and scalapack is
* made more Python examples Python 3 compatible
* switch to Global Arrays version 5.7.2
* gcc 10 fixes
* bug fixes for DFTMP2 https://github.com/nwchemgit/nwchem/issues/246
* bug fixes for xcamb88 https://github.com/nwchemgit/nwchem/issues/223
* improved scripts for the creating of linear algebra libraries using the env. variables BUILD_OPENBLAS and BUILD_SCALAPACK