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Changes for lammps integration#367

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agoscinski wants to merge 29 commits intomasterlab-cosmo/librascal:masterfrom feat/lammps_preparationslab-cosmo/librascal:feat/lammps_preparationsCopy head branch name to clipboard

+66,711-118

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Commits on Aug 27, 2021

• first changes in lammps integration

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  agoscinski

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• removed default march; removed empty emplace_backs() in sph exp; get_neighbour_atom_tag updated to be usable with ghost atoms

  agoscinski

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• added atom tags information to structure manager lammps; usage of atom_index_from_atom_tag_list was wrong in lammps

  agoscinski

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• small cleanup

  agoscinski

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• fix some simple compile errors; checked representation in example

  agoscinski

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• add debug cout in krr

  agoscinski

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• debug cout; make neighbourlist public for easily debugable purposes

  agoscinski

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• remove debug couts; switch lammps to full neighbourlist

  agoscinski

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• changed rascal model format to more consistently contain cpp format of models

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• add debug couts

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• add h2 model and data; and half neighbourlist code

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• start fix for ghost atom positions

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• fix positions of ghost atoms

  agoscinski

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• second fix ghost positions; add cell information to structure manager lammps

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• added get_cell_volume

  agoscinski

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• remove assert, which is wrong for domain decomposition; renaming; comment out cout;

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• fix typo

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• add debug prints

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• change representation name to hashed value because of segmentation fault

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• add draft for format changes for storing and loading representation and kernels

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• remove debug prints

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• stable h2 and h128 tested

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• make CPU information easier to grep

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• atom type is now also accesed by atom tag and not cluster index fixing domain decomposition bug for multi-species

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Commits on Sep 1, 2021

• compute_sparse_kernel_gradients supports both storage types of partial gradients to ghost atoms or correspoinding within-cell atom by additional flag store_partial_gradients_in_ghosts

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• imporve doc of get_atom_j

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• add TODO

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Commits on Jun 14, 2022

• Download wigxjpf from a github mirror instead of http://fy.chalmers.se/ (#412)

  

  Luthaf

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  PicoCentauri

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• add cpp information to rascal model json

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  agoscinski

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