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Serestipy is a Python API for the quantum chemistry code Serenity originally developed in the group of Johannes Neugebauer at the WWU Münster.
Serestipy is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.
This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.
You should have received a copy of the GNU Lesser General Public License along with this program. If not, see http://www.gnu.org/licenses/.
In order to download the source files of the latest Serestipy release please
visit:
https://github.com/qcserestipy/serestipy
Please read the following instructions carefully.
The code has been tested and used on Anaconda Python v3.7 older Python versions are known to be insufficient.
The following programs/python libraries must be available on your system:
- Serenity compiled with Pybind11 Python bindings (see https://github.com/qcserenity/serenity for installation details)
- Anaconda Python v3.7
- Flask v2.0.3
- Waitress v2.0.0
- Requests v2.27.1
- Asyncio
- Json
- Mkl (in case Serenity was compiled together with IntelMKL)
Extract or pull the source code, then install using pip:
cd restApi
pip install -e .
For both bugs and feature requests please use the issue tracker on GitHub.
For other question, requests or simply to give some feedback feel free to send an e-mail to: [email protected]