Add ASE engine and calculator modules for structure optimization and … #27
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…MD simulations This commit introduces new modules for the ASE engine and calculator, enabling structure optimization and molecular dynamics simulations. Key features include customizable optimizers, trajectory recording, and data storage options. A README is also added to guide users in creating their own engines.
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Pull Request Test Coverage Report for Build 19314350836Details
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This commit updates the README to provide a comprehensive overview of the pyiron module's features, including calculation engines, bulk material calculations, and surface analysis. It also introduces new ASE engine modules for structure optimization and molecular dynamics simulations, enhancing the framework's capabilities. Additionally, a new Jupyter notebook for equations of state is added, demonstrating the use of the ASE engine with MACE calculator for cubic lattice parameter optimization.
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…MD simulations
This commit introduces new modules for the ASE engine and calculator, enabling structure optimization and molecular dynamics simulations. Key features include customizable optimizers, trajectory recording, and data storage options. A README is also added to guide users in creating their own engines.