Main Update dev-1 - #15

Merged

TrinitroCat merged 21 commits into

mainfrom

Jun 8, 2026

Commits on Apr 24, 2026

1. Reformated the bases class that optimize the code structure. Now there is a Bases directory, and major algorithms use a BaseMotion base class.
TrinitroCat
committed
d03baca

Commits on Apr 25, 2026

1. Implemented the constraint FIRE optimization
TrinitroCat
committed
bbe987a

Commits on Apr 27, 2026

1. Fixed som bugs.
TrinitroCat
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824f11a

Commits on Apr 30, 2026

1. Developed a Lanczos subspace Newton algo to find TS.
TrinitroCat
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ef33738
Update README-zh.md
TrinitroCat
authored
c69ac3f
Update README.md
TrinitroCat
authored
9903269

Commits on May 1, 2026

1. Update the Krylov-subspace Newton to search k-order saddle point.
TrinitroCat
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5d47f98

Commits on May 18, 2026

1. Extracted the independent model wrappers methods in `utils/model_wrappers/*`
TrinitroCat
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1f391e3

Commits on May 25, 2026

1. Significantly improve the constraint MD. Now it is symplectic. And modified the constraint NVE and NVTs accordingly.
TrinitroCat
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117650f

Commits on Jun 3, 2026

1. Significantly optimized the constraint MD by pre-compile the constraints function into fixed fx graph.
TrinitroCat
committed
3f318fd

Commits on Jun 7, 2026

Commits on Jun 8, 2026

1. Optimized the Trainer api by async dumping.
TrinitroCat
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b3c9403