GitLab

move submodules into 3rdparty except mace-bench, rename mace-bench to batchASE, add example folder as shell example

  (molecular, crystal structure, compute, run mode, path)
- Refactor search_gen_proc.sh to source config.sh instead of
  hardcoding parameters, with optional config path argument
- Refactor structure_generate.py to load config.sh via exec(),
  replacing hardcoded values with config-driven parameters
- Remove mace-bench (the relaxation part, it will be replaced by updated seperate mace-bench project )