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Update README.md
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QuantumMisaka committed Sep 23, 2024
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Expand Up @@ -17,7 +17,8 @@ Copyright @ QuantumMisaka from TMC-PKU & AISI
- Add *neb2dimer_dp.py*, *neb2sella_dp.py*, *relax_dp.py* for deepmd usage, including tf and torch version, and all D2S method are using pymatgen IDPP.
- Change default relaxation optimizer from BFGS to QuasiNewton (BFGSLineSearch).
- change the way to use `AbacusProfile` to march the newest version of ase-abacus interface, which use different command format.
- Since constraints read-in problem in ASE-ABACUS interface is fixed [#28](https://gitlab.com/1041176461/ase-abacus/-/issues/28), the constraints is the two scripts above is modified.
- Since constraints read-in problem in ASE-ABACUS interface is fixed [#28](https://gitlab.com/1041176461/ase-abacus/-/issues/28), the constraints is the two scripts above is modified, make Dimer and Sella useful.
- Single-End TS search scripts update using Dimer method and Sella packages.
- Default *neb_make.py* change to pymatgen version below.
- *neb_make_pymatgen.py* scripts by @MoseyQAQ, which use IDPP of pymatgen to do NEB initial guess, avoiding IDPP problem from ASE including edge-crossing problem in NEB guess generation.
- Support DeepPotential and DPA-2 Potential usage scripts in `ase-dp` directory.
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