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1.0.0 release - #74

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jwjeffr merged 37 commits into
mainfrom
many-body
Jul 14, 2026
Merged

1.0.0 release#74
jwjeffr merged 37 commits into
mainfrom
many-body

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@jwjeffr

@jwjeffr jwjeffr commented Jul 10, 2026 •
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Lots of changes:

  • Overhauled implementation to accept general $k$-body terms
    • Implemented formulas for $k$-body topological tensors, rather than just $2$ and $3$-body ones
    • Einsum strings are now autogenerated
  • Implemented feature vector differences for general permutations, not just 2-cycles
  • Way less coupling
    • Lattice structure is now not handled by the library, so code is decoupled from it
    • Training now directly dispatches to a model, rather than having to traverse through attributes
    • Cluster expansion is no longer its own object, so no need to communicate with a single point of failure

jwjeffr and others added 27 commits June 24, 2026 16:00
@jwjeffr
skeleton code for many body + feature spec (issues #10 and #73)
5e21602
@jwjeffr
greek alphabet dependency
bcf59ea
@jwjeffr
cache mechanism for topological tensors
9bbafc6
@jwjeffr
some nice warnings
ee61ba6
@jwjeffr
precomputed feature vector size
7c89b97
@jwjeffr
updated examples for new API as well as public training method
121de89
@jwjeffr
second exotic lattice example updated
ea4ba8e
@jwjeffr
feature name labels, issue #69
c8f9fea
@jwjeffr
undo ordering of species indices
f611dc8
@jwjeffr
adjacency tensors dtype is int
38461f8
@jwjeffr
erroneous print
2c47263
@jwjeffr
tolerance as input
194f4e2
@jwjeffr
training api
f3c99f3
@jwjeffr
fixed the swap issue
c970c8a
@jwjeffr
numbers instead of symbols for internal logic
0758b2e
@jwjeffr
L label index rather than n
af238da
@jwjeffr
migrated and fixed some examples
b330dc1
@jwjeffr
tighter bounds on example
1eccba5
@jwjeffr
multi-target training
f064c36
@jwjeffr
callbacking example
105447f
@jwjeffr
migrated some tests
f43abec
@jwjeffr
difference training
ed39cd9
@jwjeffr
fixed intensive dict default value bug
c186052
@jwjeffr
major cleanup
5ef9786
@jwjeffr
docs
785f38f
@jwjeffr
ruff and mypy
1897fc3
@jwjeffr
docs
84c2045
@jwjeffr jwjeffr linked an issue Jul 10, 2026 that may be closed by this pull request
4 body and 5 body terms #10
Closed
@jwjeffr
jwjeffr merged commit 9c517fc into main Jul 14, 2026
8 checks passed
@jwjeffr
jwjeffr deleted the many-body branch July 15, 2026 14:35
jwjeffr added a commit that referenced this pull request Jul 15, 2026
@jwjeffr
1.0.0 release (#74) (#75)
c26178e 
* skeleton code for many body + feature spec (issues #10 and #73)

* greek alphabet dependency

* cache mechanism for topological tensors

* some nice warnings

* precomputed feature vector size

* updated examples for new API as well as public training method

* second exotic lattice example updated

* feature name labels, issue #69

* undo ordering of species indices

* adjacency tensors dtype is int

* erroneous print

* tolerance as input

* training api

* fixed the swap issue

* numbers instead of symbols for internal logic

* L label index rather than n

* migrated and fixed some examples

* tighter bounds on example

* multi-target training

* callbacking example

* migrated some tests

* difference training

* fixed intensive dict default value bug

* major cleanup

* docs

* ruff and mypy

* docs

* multiset dependency

* no greek alphabet third party dep and more linting

* outdated example

* erroneous print

* better docs on calculator

* use calculate subclass method

* mypy problem

* some cleaning

* missed examples

* use calc.load
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4 body and 5 body terms

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