Molepy is a python based ab initio quantum chemistry program. Currently, the program is in an experimental state and so, it can perform calculations only with Restricted Hartree-Fock method using limited basis sets (cc-pVDZ,cc-pVTZ, def2-TZVP, etc.). The performance is not as efficient as other quantum chemistry programs but will be improved over time (hopefully). The main advantage is that it is a python based program and so it is very easy to understand or modify it. Most of the computationally demanding modules are written in C++ but a python counterpart can be found for most of it.
You might want to clone with --recursive option. Molepy contains submodule molepy/ccmints/src/pybind11
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Requirements
- CMake 3.0 or higher
- GCC 4.8 or newer
- Python 2.7
- Numpy 1.15.1
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Compile C++ modules
cd molepy/ccmints mkdir build cd build cmake ../src make -
Include the top level directory in environmental variable "PYTHONPATH".
export PYTHONPATH=/path/to/pymole:PYTHONPATH
Molepy is quite flexible to use, see molepy/example. Also, read molepy/basis/readme.txt for basis sets. If you choose to use pure python codes only, set 'hfparam.ccmints = False' in molepy/lib/mole_param.py.