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Adapting ACE to current MALA develop #635

Merged
merged 65 commits into from
Feb 28, 2025
Merged

Adapting ACE to current MALA develop #635

merged 65 commits into from
Feb 28, 2025

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@RandomDefaultUser RandomDefaultUser commented Jan 31, 2025 •
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Some things have changed within the internal structure of MALA, so this PR aims to adapt the ACE implementation by @timcallow and @jmgoff.

To-Dos include:

  • Look into ace.py file and identify to-dos
  • Address these
  • Try to simplify file structure (currently, the ACE implementation adds quite a few files)
  • Document newly added code / clarify calculation routines
  • Test everything and integrate it into the test suite
  • Adapt docs to make users aware a special portion of LAMMPS is needed to run with ACE
  • Start process of getting ACE back into mainline LAMMPS

@RandomDefaultUser
Started adding some To-Dos
ed23860
@RandomDefaultUser
Added todos for ace.py
1d69138
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Replaced hard coded lists with calls to mendeleev
9562e26
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Made function private that are never used outside
e19d4b3
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Moved more functionality into individual init functions.
602ac28
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Corrected ncols0
4b7d046
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Deleting some unused functions
e29f950
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Starting with coupling file I/O
276b1e4
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Starting with coupling file I/O
bae5dd8
@RandomDefaultUser
Moved variables and lists from parameters to ace file
21c8e6a
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Coupling coefficients are stored in named files now
a42fe53
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split the calculate_coupling_coeffs so that coefficients are actually…
3882d0d 
… reusable now
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Got rid of "ace_grid_like_snap" option
8ec106a
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Deleted too much in the commit before last
4bb1155
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Renamd fingerprint_length
e53cbcf
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Added files for multiple elements
f5ea61b
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Multielement for some reason not working, gives segfault
ac10f2c
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Masses may not be needed
d83a51d
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Removed masses and redundant files the handling required
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Renamed cutoff
35a58bf
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Cutoff changes are now actually written back to parameters object
2baed77
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Renamed "mygrid"
621ef5e
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Tackling refactoring in the ACE potential
ead73da
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Masses are actually important, adding them back into the code now!
19946e4
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Made some functions static and private
21e4c8a
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Deleted unnecessary code, reformatted files
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Added exception
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Grid not properly (re)named
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Added missing piece to calculate_bonds_and_cutoff
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Added some todos
593f51d
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Renamed a class
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Fixed a todo and did some reorganization
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Added consistency check, renamed some functions/parameters
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Reorganized the files into a unified sublib
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Internal reorganization of files, adding a "common utils" file
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Final rename, I think
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Small renaming
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Created new folder for input files
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Added documentation and places where additional documentation may be …
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…needed
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Marked all documentation todos in ace.py
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Added documentation stubs to all functions, filled what I could in AC…
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…E potential
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Added documentation to coupling files and updated structure in those
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Finished with common_utils.py
a12c1a8
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Continuing with documentation
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Finished with coupling_utils.py
063f75f
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Replacd : list with : List because that's apparently the right type?
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Finished with symmetric group manipulations
6939657
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Dixed some pydocstyle warnings
f7ce615
@RandomDefaultUser RandomDefaultUser marked this pull request as draft February 27, 2025 18:08
@RandomDefaultUser RandomDefaultUser marked this pull request as ready for review February 28, 2025 10:41
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Currently, tests for multi-element settings are missing. Those will be added by #606 for both bispectrum and ACE descriptors.

@RandomDefaultUser RandomDefaultUser merged commit de94fc8 into ace_develop Feb 28, 2025
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