From 908e8cd24483cf73cf2650d8a42368e81bf059e3 Mon Sep 17 00:00:00 2001 From: apple Date: Mon, 23 Sep 2024 12:52:13 +0800 Subject: [PATCH] Update README.md --- README.md | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/README.md b/README.md index c0d833a..edb3864 100644 --- a/README.md +++ b/README.md @@ -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.