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AiiDA Common Workflows: Turn-Key Solutions for High-Throughput Materials Simulations
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- 1 Intro
- 2 Outline
- 3 DFT materials simulations
- 4 Challenges in high-throughput computing
- 5 Data provenance
- 6 AiiDA plugin framework
- 7 AiiDA plugin registry
- 8 The need for turn-key solutions
- 9 The common workflow project
- 10 Code interoperability: common workflow interfaces
- 11 Key Features
- 12 Common inputs, common outputs: the common relaxation workflow
- 13 How to make it easy, but also optionally customizable? The input generator
- 14 Submission script in python
- 15 Current plans: second phase of collaboration
- 16 Accessibility: Quantum Mobile
- 17 Running in Quantum Mobile
- 18 Accessibility: Materials Cloud
- 19 AiiDA and Materials Cloud teams
- 20 Summary
- 21 Thank you for your attention!
