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cesmix-mit / InteratomicPotentials.jl

Contains methods and types for a variety interatomic potentials.
MIT License
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Update ACE force descriptor output #52

Closed swyant closed 7 months ago

swyant commented 7 months ago

Also added and modified some tests for ACE potential. Additionally, a warning has been added to the README.md about using SNAP

codecov-commenter commented 7 months ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Comparison is base (973e0d5) 59.13% compared to head (d2cf73c) 61.25%.

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Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #52 +/- ## ========================================== + Coverage 59.13% 61.25% +2.11% ========================================== Files 32 32 Lines 1669 1675 +6 ========================================== + Hits 987 1026 +39 + Misses 682 649 -33 ```

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emmanuellujan commented 7 months ago

It looks good!. Also, I run the tests and examples of the new versions of IP.jl and PL.jl on my computer, including the examples in the ace-experiments branch. Everything works with the exception of one missing dataset, "./data/TiAl_examples.xyz", in a test in PL.jl PR.