Support#

In case of bugs and feature improvements, you are welcome to create a new issue on the github repo. You are also welcome to fix a bug or implement a feature.

Any other questions or suggestions are welcome, please contact us.

pyscal3 welcomes and appreciates contribution and extension to the module. Rather than local modifications, we request that the modifications be submitted through a pull request, so that the module can be continuously improved.

Reporting and fixing bugs#

In case a bug is found in the module, it can be reported on the issues page of the repository. Once a bug is reported, the status can once again monitored on the issues page. Additionally, you are of course very welcome to fix any existing bugs.

New features#

If you have an idea for new feature, you can submit a feature idea through the issues page of the repository. As much as information as you can provide about the new feauture would be greatly helpful. Additionally, you could also work on feature requests already on the issues page. The following instructions will help you get started with local feature development.

Setting up local environment#

  1. The first step is to fork pyscal3. A detailed tutorial on forking can be found here. After forking, clone the repository to your local machine.

  2. We recommend creating a virtual environment to test new features or improvements to features. See this link for help on managing environments.

  3. Once the environment is set up, you can create a new branch for your feature by git checkout -b new_feauture.

  4. Now implement the necessary feature.

  5. Once done, you can reinstall pyscal3 by pip install .. After that please make sure that the existing tests work by running pytest tests/ from the main module folder.

  6. If the tests work, you are almost done! If the new feature is not covered in existing tests, you can to write a new test in the tests folder. pyscal3 uses pytest for tests. This link will help you get started.

  7. Add the necessary docstrings for the new functions implemented. pyscal3 uses the numpy docstring format for documentation.

  8. Bonus task: Set up few examples that document how the feature works in the docs folder and link it to the examples section.

  9. Final step - Submit a pull request through github. Before you submit, please make sure that the new feature is documented and has tests. Once the request is submitted, automated tests would be done. If all tests are successful, your feauture will be incorporated to calphy and your contributions will be credited.

If you have trouble with any of the steps, or you need help, please send an email and we will be happy to help!

Acknowledgements#

Developer#

Contributers#

Please see the complete list of contributers here.

Acknowledgements#

  • Bond order analysis code for the inspiration and the base for what later grew to be pyscal.

  • Voro++ and pybind11 for developing the great tools that we could use in pyscal3.

  • E-CAM High Throughput Computing ESDW held in Turin in 2018 and 2019 for programming help, especially David W.H. Swenson and Alan O’Cais.

  • Scholarship from the International Max Planck Research School for Interface Controlled Materials for Energy Conversion for funding the initial stages of this work.

  • Interdisciplinary Centre for Advanced Materials Simulation, at the Ruhr University Bochum, Germany for the resources.

  • Funding by the NFDI consortium NFDI-MatWerk in the context of the work of the association German National Research Data Infrastructure (NFDI) e.V. NFDI is financed by the Federal Republic of Germany and the 16 federal states and funded by the Federal Ministry of Education and Research (BMBF) - funding code M532701 / the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) - project number 460247524.

  • Abril Azócar Guzmán for the pyscal logo.

LICENSE#

BSD 3-Clause License

Copyright (c) 2024, Sarath Menon All rights reserved.

Redistribution and use in source and binary forms, with or without modification, are permitted provided that the following conditions are met:

  1. Redistributions of source code must retain the above copyright notice, this list of conditions and the following disclaimer.

  2. Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution.

  3. Neither the name of the copyright holder nor the names of its contributors may be used to endorse or promote products derived from this software without specific prior written permission.

THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS “AS IS” AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.

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