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Cg particle support#148

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Bernadette-Mohr wants to merge 16 commits intodevelopnomad-coe/nomad-simulations:developfrom cg-particle-supportnomad-coe/nomad-simulations:cg-particle-supportCopy head branch name to clipboard

+957-165

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Commits on Oct 1, 2024

• Adjusted dependency path in pyproject.toml

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  14d20b1

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• reverted pyproject.toml

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• test

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Commits on Oct 8, 2024

• Adding support for coarse-grained models

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Commits on Oct 11, 2024

• working on CG schema

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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 24, 2024

• Fixed wrong shape of bond_list in model_system

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Commits on Nov 22, 2024

• Cell is 'ParticleCell', normalizer still calls atomic_cell.to_ase_atoms

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Commits on Nov 27, 2024

• Make chemical formula generation and normalization of atom types conditional

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• Resolve conflicts during rebase to "cg-particle-support"

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• Bump dependencies (#147)

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Commits on Dec 3, 2024

• fixing rebase

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• fixing rebase

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• fix rebase

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• marked issues from calls to ase functions

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