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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

Commits

Commits on Oct 1, 2024

• Adjusted dependency path in pyproject.toml

  Bernadette-Mohr

  committed
  14d20b1

• reverted pyproject.toml

  Bernadette-Mohr

  committed
  b30c978

• test

  Bernadette-Mohr

  committed
  932add3

Commits on Oct 8, 2024

• Adding support for coarse-grained models

  Bernadette-Mohr

  committed
  4e2b559

Commits on Oct 11, 2024

• working on CG schema

  Bernadette-Mohr

  committed
  beb7a8b

Commits on Oct 14, 2024

• working on CG schema

  Bernadette-Mohr

  committed
  9508fd9

Commits on Oct 16, 2024

• Converted lattice vectors to Nomad-compatible matrix format.

  Bernadette-Mohr

  committed
  ed21371

Commits on Oct 24, 2024

• Fixed wrong shape of bond_list in model_system

  Bernadette-Mohr

  committed
  da38c46

Commits on Nov 22, 2024

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

  Bernadette-Mohr

  committed
  4f1692a

Commits on Nov 27, 2024

• Make chemical formula generation and normalization of atom types conditional

  Bernadette-Mohr

  committed
  a3805c2

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

  Show description for 2bd3449
  

  2 peopleauthored and

  Bernadette-Mohr

  committed
  2bd3449

• Bump dependencies (#147)

  Show description for 763e5e9
  

  2 peopleauthored and

  Bernadette-Mohr

  committed
  763e5e9

Commits on Dec 3, 2024

• fixing rebase

  Bernadette-Mohr

  committed
  91fe83b

• fixing rebase

  Bernadette-Mohr

  committed
  3604a86

• fix rebase

  Bernadette-Mohr

  committed
  c84d77e

• marked issues from calls to ase functions

  Bernadette-Mohr

  committed
  243cbb6