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Meeting 2016 TMS Annual Meeting & Exhibition
Symposium ICME Infrastructure Development for Accelerated Materials Design: Data Repositories, Informatics, and Computational Tools
Presentation Title Automated Convergence Checks with the Python Based Workbench PyIron
Author(s) Jan Janssen, , Joerg Neugebauer
On-Site Speaker (Planned) Jan Janssen
Abstract Scope Tremendous methodological and computational progress in atomistic simulations has substantially improved the predictive power in materials design. At the same time, the increase in complexity of such approaches often requires to combine several codes, to perform extensive and property dependent convergence checks and to handle large datasets. This makes the automated generation of input for ICME approaches challenging. We have therefore developed a Python based workbench that seamlessly connects a SQL database with hdf5-data storage and a classical file system. It allows the user to quickly find and reuse existing algorithms, gives full flexibility and simplifies the generation of automated tasks. Since all input and output is generic, a seamless transfer between DFT, MD and KMC and a reusability of scripts is achieved. To demonstrate key concepts of the approach, working examples of how to quickly setup and run automated calculations with a prescribed error convergence will be discussed.
Proceedings Inclusion? Planned: A print-only volume

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

3D Digital Representations of Knitted Textile Architectures
An ICME Approach to Generation Three Advanced High Strength Steel Development
An ICME Approach to the Investigation of the Relationship between Processing Parameters and Microstructure Development in an Extruded ZE20 Magnesium Alloy
An Integrated Model for Prediction of Yield Stress in Al-7Si-Mg Cast Alloys
Analytics on Large Microstructure Datasets Using 2-pt Statistics
Assessing the State of Manufacturing Process Data and its Potential as a Shared Resource for ICME
Automated Convergence Checks with the Python Based Workbench PyIron
D2C – Converting and Compressing Discrete Dislocation Microstructure Data
Data Curation and Exchange the Easy Way: Modular Data Models and Automated Capture
Data Structures and Algorithms for Thermodynamic and Related Data in the Open Calphad Software System
Development of Common Materials Classification Terminology to Enhance Discoverability, Exchange, and Reuse of Data
Evaluating Image Texture Recognition Algorithms for Generic Microstructure Characterization
Experiences with ICME Information Infrastructures for Applying Materials Models in Sequence to Give Accurate Macroscopic Property Prediction
Genomic Data Infrastructure for Computational Materials Design
Magpie: A Materials-Agnostic Platform for Informatics and Exploration
Materials Data Curation System
Materials Data Management and Chaining of Multiprocess Modeling under the Framework of ICME
Microstructural Modeling of Dynamic Intergranular and Transgranular Fracture Modes in Crystalline Alloys
MIDAS: A Workflow Tool for Improving Materials Strength Modeling
PRISMS: An Integrated Predictive Multi-Scale Capability for the Materials Community
Spectral Database Solutions to Elasto-viscoplasticity within Finite Elements
Statistical Characterization of Microstructure-sensitive Models Applied to Engineering Components
The Materials Data Facility - Data Services to Advance Materials Science Research
Towards an ICME Methodology: Current Activities in Europe
Towards Better Efficiency and Accuracy: Data Mining for Prediction and Optimization in Materials System Design
Web Based Nano-materials Design Platform for Li Ion Battery

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