oct22_2018

oct22_2018 master image
Not a release

6.8.1-scorep

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

NWChem 6.8.1

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

NWChem 6.8

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

NWChem 6.8 beta 3

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