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__MACOSX
- flare
  - ._.DS_Store
    
    120 Bytes
  - modules
    - ._.DS_Store
      
      120 Bytes
flare
- .DS_Store
  
  6.1 kB
- __init__.py
  
  0 Bytes
- cutoffs.py
  
  643 Bytes
- env.py
  
  4.5 kB
- gp.py
  
  12.7 kB
- gp_algebra.py
  
  9.4 kB
- kernels.py
  
  28.7 kB
- mc_simple.py
  
  31.7 kB
- md.py
  
  1.0 kB
- md_run.py
  
  4.3 kB
- mgp
  - __init__.py
    
    0 Bytes
  - ase_otf.py
    
    4.5 kB
  - cubic_splines_numba.py
    
    59.5 kB
  - mgp.py
    
    24.8 kB
  - mgp_calculator.py
    
    906 Bytes
  - mgp_mc.py
    
    17.0 kB
  - otf.py
    
    6.8 kB
  - splines_methods.py
    
    9.7 kB
  - utils.py
    
    11.1 kB
  - validate.py
    
    6.1 kB
  - write_coefs.py
    
    1.3 kB
- modules
  - .DS_Store
    
    8.2 kB
  - __init__.py
    
    0 Bytes
  - ab_initio_activation.py
    
    2.4 kB
  - activation_parser.py
    
    1.5 kB
  - analyze_gp.py
    
    5.2 kB
  - analyze_md.py
    
    3.6 kB
  - analyze_otf.py
    
    6.5 kB
  - atomeye_helper.py
    
    8.8 kB
  - calculate_rdf.py
    
    2.5 kB
  - convergence.py
    
    5.4 kB
  - crystals.py
    
    3.2 kB
  - cutoff_sweep.py
    
    3.8 kB
  - flare_parsers
    - __init__.py
      
      0 Bytes
    - add_all_parser.py
      
      13.5 kB
    - old_vac_parser.py
      
      7.1 kB
    - otf_parser.py
      
      15.9 kB
    - otf_parser_v0.py
      
      9.3 kB
    - parse_output_temp.py
      
      2.7 kB
  - gp_calculator.py
    
    1.5 kB
  - gp_vs_deepmd.py
    
    3.3 kB
  - hyp_opt.py
    
    9.1 kB
  - initialize_velocities.py
    
    487 Bytes
  - lammps
    - __init__.py
      
      0 Bytes
    - coulomb_util.py
      
      3.3 kB
    - eam.py
      
      3.3 kB
  - qe_input.py
    
    7.9 kB
  - qe_parsers.py
    
    5.7 kB
  - rcut.py
    
    4.3 kB
  - test_otf.py
    
    2.9 kB
  - vacancy_diffusion.py
    
    3.1 kB
- otf.py
  
  16.6 kB
- output.py
  
  4.5 kB
- qe_util.py
  
  9.4 kB
- struc.py
  
  3.7 kB

flare.zip