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Populate schema#2

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Bernadette-Mohr wants to merge 23 commits intodevelopFAIRmat-NFDI/nomad-parser-gsd:developfrom populate-schemaFAIRmat-NFDI/nomad-parser-gsd:populate-schemaCopy head branch name to clipboard

+1,857-175

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Commits on Sep 23, 2024

• start

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Commits on Sep 24, 2024

• Extracting topology

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Commits on Sep 25, 2024

• Continued populating nomad schema

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Commits on Sep 27, 2024

• data extraction complete

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Commits on Sep 30, 2024

• How to handle non-standard atom labels?

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• How to handle non-standard atom labels?

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Commits on Oct 1, 2024

• Non-standard atom labels overwritten using Wrapper for AtomsState class.

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Commits on Oct 11, 2024

• convert box tilt factors to angles

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Commits on Oct 14, 2024

• working on CG schema

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Commits on Oct 16, 2024

• Converted lattice vectors to Nomad-compatible matrix format.

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Commits on Oct 17, 2024

• Ensure data type compatibility

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Commits on Nov 19, 2024

• Fix particles group structure

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Commits on Nov 21, 2024

• Backup of initial topology structuring

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Commits on Nov 22, 2024

• normalize in nomad_simulations.model_system fails

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Commits on Dec 4, 2024

• update toml dep

  

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• added .gitignore

  

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• updated toml dep

  

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• fixed composition formula for particles

  

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Commits on Dec 10, 2024

• small fixes to mdutils

  

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• remove comment labels

  

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• Merge pull request #3 from FAIRmat-NFDI/populate-schema-JFR

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Commits on Dec 11, 2024

• started writing tests

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Commits on Dec 12, 2024

• Added gsd package to dependencies

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