Installation

Dependencies

The following programs/libraries are required to run PyCI:

• Python (≥3.6)

• NumPy (≥1.13)

• SciPy (≥1.0)

The following programs/libraries are required to build PyCI:

• Make

• Git

• GCC (≥4.8) or Clang/LLVM (≥3.3) C++ compiler

• Python (≥3.6, including C headers)

• NumPy (≥1.13, including C headers)

• Pytest (optional: to run tests)

• Pycodestyle (optional: to run tests)

• Pydocstyle (optional: to run tests)

• Sphinx (optional: to build the documentation)

• Read the Docs Sphinx Theme (optional: to build the documentation)

• NBSphinx (optional: to build the documentation)

Some header-only C++ libraries are downloaded automatically:

• Eigen

• Parallel Hashmap

• Pybind11

• Spectra

Some public domain C++ libraries are included directly with the source code:

• SpookyHash

Install dependencies

The programs required to build and run PyCI can be installed with your operating system’s package manager.

E.g., for Debian- or Ubuntu- based Linux systems:

sudo apt-get install make git gcc python3 python3-devel python3-pip

The required Python packages can then be installed with pip:

python3 -m pip install numpy scipy pytest pycodestyle pydocstyle

Download PyCI

Run the following in your shell to download PyCI via git:

git clone https://github.com/theochem/pyci.git && cd pyci

Install PyCI

Run the following to build and install PyCI:

make
python3 -m pip install .

Run the following to test PyCI:

make test

Build documentation

Run the following in your shell to install PanDoc via your system’s package manager. E.g., for Debian- or Ubuntu- based Linux systems:

sudo apt-get install pandoc

Run the following in your shell to install the packages required to build the documentation via pip:

python3 -m pip install pandoc sphinx nbsphinx sphinx-rtd-theme jupyter-notebook

Then, after building PyCI, run the following to build the HTML documentation:

cd doc && make html