initial investigation into harmonizing particles and atoms#150

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JFRudzinski wants to merge 21 commits intocg-particle-supportfrom cg-particle-support-JFR

+669-299

Commits on Oct 16, 2024

Extend equalities with comparison (#122 )

ndaelman-hu
and
ndaelman
authored

Commits on Nov 4, 2024

Fix shape mismatch of bond_list in model_system (#145 )
Bernadette-Mohr
authored

Commits on Nov 18, 2024

Bump dependencies (#147 )

ndaelman-hu
and
ndaelman
authored

Commits on Dec 11, 2024

Update physical_property.py (#157 )
TLCFEM
authored

Commits on Jan 9, 2025

Adjusted dependency path in pyproject.toml

Bernadette-Mohr
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jrudz
committed
reverted pyproject.toml

Bernadette-Mohr
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jrudz
committed
test

Bernadette-Mohr
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jrudz
committed
Adding support for coarse-grained models

Bernadette-Mohr
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jrudz
committed
working on CG schema

Bernadette-Mohr
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jrudz
committed
working on CG schema

Bernadette-Mohr
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jrudz
committed
Converted lattice vectors to Nomad-compatible matrix format.

Bernadette-Mohr
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jrudz
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Cell is 'ParticleCell', normalizer still calls atomic_cell.to_ase_atoms

Bernadette-Mohr
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jrudz
committed
Make chemical formula generation and normalization of atom types conditional

Bernadette-Mohr
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jrudz
committed
Resolve conflicts during rebase to "cg-particle-support"

authored and
jrudz
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fixing rebase

Bernadette-Mohr
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jrudz
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fixing rebase

Bernadette-Mohr
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jrudz
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fix rebase

Bernadette-Mohr
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jrudz
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marked issues from calls to ase functions

Bernadette-Mohr
authored and
jrudz
committed
initial investigation into harmonizing particles and atoms
jrudz
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mostly working implementation of particle cell
jrudz
committed
errors to warnings
jrudz
committed