NWChem: Open Source High-Performance Computational Chemistry
The NWChem 6.8.1-scorep release is now available. This is a maintenance release that contains fixes to allow the NWChem 6.8.1 release to work with the Score-P measurement infrastructure
The command to compile on GNU compilers is
make FC="scorep-gfortran" _FC=gfortran CC=scorep-gcc _CC=gcc
The NWChem 6.8.1 release is now available. This is a maintenance release that contains fixes to bugs uncovered in the NWChem 6.8 release.
Installation instructions for the precompiled packages on Ubuntu 18
sudo apt -y install mpi-default-bin libgfortran4 libopenblas-base \
libopenmpi2 libscalapack-openmpi2.0 openmpi-bin libquadmath0 \
libfabric1 libhwloc5 libibverbs1 libpsm-infinipath1 \
openmpi-common libhwloc-plugins libnl-route-3-200 \
ocl-icd-libopencl1 librdmacm1
wget https://github.com/nwchemgit/nwchem/releases/download/6.8.1-release/nwchem-data_6.8.1+133+gitge032219-2_all.ubuntu_bionic.deb
wget https://github.com/nwchemgit/nwchem/releases/download/6.8.1-release/nwchem_6.8.1+133+gitge032219-2_amd64.ubuntu_bionic.deb
sudo dpkg -i nwchem_6.8.1+133+gitge032219-2_amd64.ubuntu_bionic.deb \
nwchem-data_6.8.1+133+gitge032219-2_all.ubuntu_bionic.deb
The NWChem 6.8 release is now available.
Documentation available at https://github.com/nwchemgit/nwchem/wiki
Please use the Github Issues feature to file bugs, feedback, etc ... at https://github.com/nwchemgit/nwchem/issues
Release notes at https://raw.githubusercontent.com/nwchemgit/nwchem/release-6-8/release.notes.6.8
The last two files labeled as "Source code" are to be used only by experience software developers
We recommend to download the file (containing just the source code) https://github.com/nwchemgit/nwchem/releases/download/v6.8-release/nwchem-6.8-release.revision-v6.8-47-gdf6c956-srconly.2017-12-14.tar.bz2
QA tests, examples and the rest of the release files can be found in https://github.com/nwchemgit/nwchem/releases/download/v6.8-release/nwchem-6.8-release.revision-v6.8-47-gdf6c956-nonsrconly.2017-12-14.tar.bz2
If you would rather download all the release files at once, please download the 115 MB file https://github.com/nwchemgit/nwchem/releases/download/v6.8-release/nwchem-6.8-release.revision-v6.8-47-gdf6c956-src.2017-12-14.tar.bz2
Third beta for the upcoming 6.8 release
The last two files labeled as "Source code" are to be used only by experience software developers
We recommend to download the file nwchem-6.8-beta3.revision-v6.8-2-g4d08c92-srconly.2017-11-28.tar.bz2