How to report bugs¶
Use our Github issue tracker to report new bugs.
Also check there for other issues that may not have made it into these lists.
See the FAQ page for solutions to common issues.
Bugs present in NWChem binary packages¶
- The packages shipped with Ubuntu Bionic 18.04 are buggy. Calculations stop with the error
spcart_bra2etran: nbf_xj.ne.nbf_sj (xj-sj) = 5
Please use commands to install an updated version (as described at the NWChem 7.0.0 release page)
sudo apt -y install curl python3-dev gfortran mpi-default-bin mpi-default-dev libopenblas-dev ssh curl -LJO https://github.com/nwchemgit/nwchem/releases/download/v7.0.0-release/nwchem-data_7.0.0-3_all.ubuntu_bionic.deb curl -LJO https://github.com/nwchemgit/nwchem/releases/download/v7.0.0-release/nwchem_7.0.0-3_amd64.ubuntu_bionic.deb sudo dpkg -i nwchem-data_7.0.0-3*_bionic.deb nwchem_7.0.0-3*_bionic.deb
Known bugs for NWChem 6.8¶
- AR comppilation failure on Mac OSX
https://github.com/nwchemgit/nwchem/issues/5 Temporary fix: set the env. variable USE_ARUR=n, e.g.
Fix available in the branches master and hotfix/release-6-8
- Moldenfile property bug when symmetry and linear dependencies are present
https://github.com/nwchemgit/nwchem/issues/7 Workaround described in the issue entry