msricher / PyCI_old

A flexible quantum chemistry CI library for Python 3.

PyCI

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.

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
• CLHash

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/msricher/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:

python3 -m pytest -v ./pyci

Build documentation

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

Citing PyCI

See the CONTRIBUTORS file.