Installing NWChemEx dependencies

NWChemEx can not build the following dependencies:

• git
• C and C++ compilers
• CMake
• MPI
• BLAS/LAPACK
• Boost
• Python
• Ninja

This page will provide you strategies for obtaining them.

Obtaining dependencies on Ubuntu

TODO: Write me!!!

Obtaining dependencies on MacOS

We recommend using Homebrew for obtaining packages on Mac.

Obtaining Homebrew

• Go to https://brew.sh.
• Copy the command they have listed (or follow one of the other install methods)
• Open a terminal and paste the command.
• Enter your password.
• Press enter to accept the install parameters.
• Recommended: run the commands under “Next steps” to add Homebrew to your path.

Installing dependencies with Homebrew

With Homebrew the dependencies and corresponding terminal commands are:

• git brew install git.
• C and C++ compilers (MacOS comes with clang and clang++)
• CMake brew install cmake.
• MPI brew install mpich.
• Boost brew install boost.
• Ninja brew install ninja.

Note: To find the Python developer libraries run python3-config --include. Add the output of this command (without the -I) to the CMake variables: Python_INCLUDE_DIRS and Python3_INCLUDE_DIRS.