MoleKing 1.6.0

released

Python module for theoretical chemistry, written in C++ with pybind11 bindings: molecule, atom, supramolecule and output types plus readers/writers for quantum chemistry files.

Repository

Language: C++, Python. Requires: Python 3, pip 10+, C++11+, CMake 3.18+, libEigen, pybind11.

MoleKing brings chemistry-specific concepts into Python. It adds new variable types — MoleKing_Molecule, MoleKing_Atom, MoleKing_SupraMolecule and MoleKing_Output — and reads and writes input/output files of theoretical chemistry programs, so chemists can script their workflows in terms of the objects they already think in.

The core is written in C++ and exposed to Python through pybind11.

Install

Requires a C++11 compiler, CMake 3.18+, libEigen, pybind11 and pip 10+.

git clone https://github.com/Mateus-RB/MoleKing.git
pip3 install ./MoleKing

Docs

The user guide (MK_UserGuide.pdf) ships in the repository.

Released under the MIT License.

Credits

Programmer: Mateus Rodrigues Barbosa
Programmer: Pedro Henrique F. Matias
Programmer: Rafael F. Veríssimo