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github_url:https://github.com/adc-connect/adcc/blob/master/docs/installation.rst

Installation

Roughly speaking installing adcc boils down to installing openblas, adcc itself and a :ref:`host program<install-hostprogram>` (i.e. SCF code) of your choice.

We have some more detailed guides for :ref:`install-debian` and :ref:`install-macos`, where we know things should be working. Please let us know if you managed to get adcc to work in the contexts of other OSes or distributions.

Installing adcc

Debian and Ubuntu

  1. openblas: Make sure you have the openblas BLAS library installed. This library is reasonably wide-spread, so there is a good chance it may already be installed on your system. If not, you can easily install it using

    sudo apt-get install libopenblas-base
  2. Compilation requirements: For compiling the Python extensions of adcc, you nee dto have the the python development headers and some essential build packages installed. This can be achieved via

    sudo apt-get install python3-dev build-essential
  3. adcc: Best install it from PyPi, using pip:

    pip install pybind11     # Install pybind11 first to suppress some error messages
    pip install adcc

macOS 10.13 (High Sierra) and 10.14 (Mojave)

Attention!

macOS support is still experimental and so far only covers High Sierra and Mojave. We would love to hear your feedback in case things fail. We are currently working on deploying adcc to Anaconda.

The installation on macOS requires a clang compiler. Make sure to have XCode and the command line tools installed.

  1. adcc: Install from PyPi, using pip:

    pip install pybind11     # Install pybind11 first to suppress some error messages
    pip install adcc

Installing a host program

Since adcc does not contain a self-consistent field (SCF) code you should install one of the supported SCF programs needs as well. Without expressing any particular preference, this documentation will mostly focus on Psi4 and PySCF, since these are very easy to obtain, install and use. If you prefer, feel free to install molsturm or veloxchem instead. Also note, that connecting to further host programs is not too hard and can be achieved via a dictionary or an HDF5 file, see :ref:`hostprograms` for details.

Installing Psi4

Installing PySCF

A PySCF installation can be achieved following the PySCF quickstart guide. E.g. if you are using pip this boils down to

pip install pyscf

Finishing the setup

Congratulations! With these packages installed you are all set to run ADC calculations. Feel free to take a look at the :ref:`performing-calculations` section for learning how to use adcc in practice.

Finally, if you are interested in developing or contributing to adcc, even the better! In this case we hope the :ref:`devnotes` will provide you with some useful pointers to get started.

Troubleshooting

If the installation of adcc fails due to an issue with compiling the python extension, check the following:

  • Make sure your pip uses the correct compiler. On Linux we only support gcc and not clang. On MacOS we only support Apple clang and not gcc. To enforce a compiler, set the environment variables CC and CXX to the full path of your C and C++ compilers, respectively.
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