PyCI is a flexible quantum chemistry Configuration Interaction library for Python 3.
PyCI is distributed under the GNU General Public License version 3 (GPLv3).
See http://www.gnu.org/licenses/ for more information.
The following programs/libraries are required to run PyCI:
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:
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
Run the following in your shell to download PyCI via git:
git clone https://github.com/msricher/pyci.git && cd pyci
Run the following to build and install PyCI:
make
python3 -m pip install .
Run the following to test PyCI:
python3 -m pytest -v ./pyci
Run the following in your shell to install the packages required to build the documentation:
python3 -m pip install jupyter-notebook sphinx sphinx-rtd-theme nbsphinx
Then, after building PyCI, run the following to build the HTML API documentation:
cd doc && make html
See the CONTRIBUTORS file.