Replaces manual computational chemistry setups with automated, reproducible workflow templates for density functional theory. Built on the jobflow library to orchestrate complex simulation sequences across HPC clusters.
Tech Stack
PythonChemistry & Materials
Why atomate2?
• Pre-built VASP workflows
• Strict data provenance
• Modular architecture
Limitations
• Requires MongoDB setup
• Complex configuration
• Limited non-VASP support
3/5/2026
Last Update
137
Forks
58
Issues
Other
License
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