The installation instructions for this repository are the same as those for the TAMM Library.

Installation

Dependencies

In addition to the TAMM dependencies, the following ExaChem dependencies are also automatically built by TAMM.

Libint
Libecpint

Build instructions for a quick start

Note

When using a specific git tag for TAMM and ExaChem, add -DCMSB_TAG=<tag-name> to the CMake configure lines listed in the steps below.

Step 1

git clone https://github.com/NWChemEx/TAMM.git
cd TAMM && mkdir build && cd build

A detailed list of the cmake build options available are listed here

CC=gcc CXX=g++ FC=gfortran cmake -DCMAKE_INSTALL_PREFIX=<exachem-install-path> -DMODULES="CC" ..
make -j4 install

Step 2

git clone https://github.com/ExaChem/exachem.git
cd exachem && mkdir build && cd build
CC=gcc CXX=g++ FC=gfortran cmake -DCMAKE_INSTALL_PREFIX=<exachem-install-path> -DMODULES="CC" ..
make -j4 install

NOTE: The cmake configure line in Steps 1 and 2 should be the exact same.

Running the code

export OMP_NUM_THREADS=1
export INPUT_FILE=$REPO_ROOT_PATH/inputs/ozone.json

mpirun -n 3 $REPO_INSTALL_PATH/bin/ExaChem $INPUT_FILE