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Using decorated particles #21

Merged
merged 13 commits into from
Jan 11, 2024
Merged

Using decorated particles #21

merged 13 commits into from
Jan 11, 2024

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zhanglw0521
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This PR will enable us to use DecoratedParticles as the input of an equivariant chain.

Base automatically changed from Const_LinearLayer to main October 20, 2023 17:17
@zhanglw0521 zhanglw0521 changed the base branch from main to benchmark November 5, 2023 05:26
@zhanglw0521 zhanglw0521 changed the base branch from benchmark to main November 5, 2023 05:49
@cortner cortner changed the base branch from main to benchmark November 23, 2023 22:51
@cortner cortner changed the base branch from benchmark to main November 23, 2023 22:52
cortner and others added 4 commits November 23, 2023 14:54
# Conflicts:
#	src/ConstLinearLayer.jl
This commit is a combination of two branches (using decorated particles and benchmark), based on which we can do a benchmark for state-related cases so that it could be used elsewhere. It also enables two types of input (state or just positions Vector{SVector{3}(...)}). By doing so, I believe both the `benchmark` and `temp_benchmark_and_state` branches can be removed.
@zhanglw0521
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zhanglw0521 commented Nov 24, 2023

A quick note: we have done a merge of both the benchmark and Using_DecoratedParticles branches. There are also some changes that were made on the temp_benchmark_and_state branch, which have been migrated to this PR too.

So I think this PR, or say branch, can now be used in e.g. the developing version of ACEluxpots and ACEluxoperators, as long as the tests passed (I expect this is the case and will make sure it is before soon). In addition, we can profile EQM in this PR for the state-involved case (it is really bad currently, cf. profile_chho.jl for detailed comparison).

@CheukHinHoJerry
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This also take care of #22 .

@cortner
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cortner commented Jan 11, 2024

This PR is enourmous. I have no chance to review it all. On a quick skim what I've seen looks ok. Are you happy for me to merge on that basis?

@cortner cortner merged commit e71515f into main Jan 11, 2024
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@cortner cortner deleted the Using_DecoratedParticles branch January 11, 2024 23:09
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3 participants