Installation¶
Prerequisites¶
Wannier90 code is optional and only necessary to use Wannier functions in periodic code.The required dependencies, with the exception of the optional Wannier90,
are automatically installed by pip.
Documentation¶
To build the documentation locally, do
cd docs
make html
or
cd docs
make latexpdf
Installation¶
One can just pip install directly from the Github repository
pip install git+https://https://github.com/troyvvgroup/quemb
Alternatively one can manually clone and install as in
git clone --recurse-submodules https://https://github.com/troyvvgroup/quemb
cd quemb
pip install .
Known issues and troubleshooting¶
On macOS, the system-provided Clang compiler does not support OpenMP out of the box. To enable OpenMP, it is recommended to use Homebrew to install either GCC or LLVM/Clang with the OpenMP runtime.
Option 1 - GCC (includes OpenMP support by default):
brew install gcc
CXX=$(brew --prefix gcc)/bin/g++ pip install .
Option 2 - LLVM/Clang with OpenMP runtime:
brew install llvm libomp
CXX=$(brew --prefix llvm)/bin/clang++ pip install .
Optional dependencies¶
If you want to use the ORCA backend for Hartree-Fock you need to install ORCA from here. This requires a registration and is free for academic use. In addition you need to install the python interface via:
pip install orca-pi