Preview

stfc-janus-core-49cec6f
- .github
  - workflows
    - ci.yml
      
      2.5 kB
    - docs.yml
      
      1.1 kB
    - publish-on-pypi.yml
      
      1.6 kB
- .gitignore
  
  213 Bytes
- .pre-commit-config.yaml
  
  1.0 kB
- LICENSE
  
  1.5 kB
- README.md
  
  9.9 kB
- conftest.py
  
  1.4 kB
- docs
  - Makefile
    
    1.6 kB
  - source
    - apidoc
      - janus_core.rst
        
        3.7 kB
    - conf.py
      
      6.6 kB
    - developer_guide
      - index.rst
        
        48 Bytes
    - images
      - alc-100.webp
        
        4.3 kB
      - cosec-100.webp
        
        7.6 kB
      - janus-core-100.png
        
        12.5 kB
      - janus-core.png
        
        89.6 kB
      - psdi-100.webp
        
        12.2 kB
    - index.rst
      
      1.1 kB
    - user_guide
      - get_started.rst
        
        48 Bytes
      - index.rst
        
        94 Bytes
      - tutorial.rst
        
        27 Bytes
- janus_core
  - __init__.py
    
    132 Bytes
  - calculations
    - geom_opt.py
      
      4.8 kB
    - md.py
      
      36.0 kB
    - single_point.py
      
      12.1 kB
  - cli
    - geomopt.py
      
      7.0 kB
    - janus.py
      
      1.0 kB
    - md.py
      
      13.6 kB
    - singlepoint.py
      
      5.2 kB
    - train.py
      
      1.7 kB
    - types.py
      
      3.5 kB
    - utils.py
      
      3.3 kB
  - helpers
    - janus_types.py
      
      1.7 kB
    - log.py
      
      4.1 kB
    - mlip_calculators.py
      
      3.5 kB
    - stats.py
      
      5.8 kB
    - train.py
      
      2.3 kB
    - utils.py
      
      1.5 kB
- pyproject.toml
  
  2.6 kB
- tests
  - __init__.py
    
    98 Bytes
  - data
    - H2O.cif
      
      431 Bytes
    - NaCl-deformed.cif
      
      1.0 kB
    - NaCl.cif
      
      902 Bytes
    - benzene-traj.xyz
      
      1.4 kB
    - benzene.xyz
      
      694 Bytes
    - geomopt_config.yml
      
      68 Bytes
    - invalid.yml
      
      14 Bytes
    - md-stats.dat
      
      17.4 kB
    - md_config.yml
      
      89 Bytes
    - mlip_fine_tune.yml
      
      762 Bytes
    - mlip_fine_tune_invalid_foundation.yml
      
      35 Bytes
    - mlip_fine_tune_no_foundation.yml
      
      12 Bytes
    - mlip_fine_tune_train.xyz
      
      142.9 kB
    - mlip_test.xyz
      
      14.3 kB
    - mlip_train.xyz
      
      258.1 kB
    - mlip_train.yml
      
      965 Bytes
    - mlip_train_invalid.yml
      
      36 Bytes
    - mlip_valid.xyz
      
      14.3 kB
    - singlepoint_config.yml
      
      124 Bytes
  - models
    - mace_mp_small.model
      
      32.6 MB
  - test_cli.py
    
    768 Bytes
  - test_geom_opt.py
    
    5.9 kB
  - test_geomopt_cli.py
    
    9.3 kB
  - test_janus.py
    
    177 Bytes
  - test_log.py
    
    712 Bytes
  - test_md.py
    
    24.5 kB
  - test_md_cli.py
    
    9.4 kB
  - test_mlip_calculators.py
    
    1.7 kB
  - test_single_point.py
    
    7.1 kB
  - test_singlepoint_cli.py
    
    7.4 kB
  - test_stats.py
    
    2.2 kB
  - test_train_cli.py
    
    4.6 kB
  - test_utils.py
    
    1.4 kB
  - utils.py
    
    1.9 kB
- tox.ini
  
  1.0 kB

stfc/janus-core-v0.4.0b0.zip