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CWL workflows collection for projects related to Green-Kubo thermal transport with SIESTA DFT and QEHeat.

GPL-3.0 license

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Name		Name	Last commit message	Last commit date
Latest commit History 8 Commits
cwl		cwl
db-schema		db-schema
db-testdb		db-testdb
doc-graphs		doc-graphs
sql		sql
.gitignore		.gitignore
LICENSE		LICENSE
README.md		README.md

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cwl-gk-thermal

Redesign of calculattion workflows and data storage for projects related to Green-Kubo thermal transport with SIESTA DFT and QEHeat.

Contains:

SQLite database schema for per-project data storage
a collection of CWL workflow scenarios to process heat current trajectories

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CWL workflows collection for projects related to Green-Kubo thermal transport with SIESTA DFT and QEHeat.

GPL-3.0 license

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