Preview

chemfit-3.1.0
- .github
  - workflows
    - pypi.yml
      
      3.4 kB
- .gitignore
  
  4.3 kB
- .pre-commit-config.yaml
  
  490 Bytes
- .readthedocs.yml
  
  386 Bytes
- CODE_OF_CONDUCT.md
  
  3.1 kB
- CONTRIBUTING.md
  
  8.9 kB
- LICENSE
  
  1.1 kB
- README.md
  
  1.2 kB
- benchmark
  - benchmark.py
    
    6.3 kB
  - benchmark_settings.toml
    
    703 Bytes
  - benchmark_settings_dask.toml
    
    301 Bytes
  - benchmark_settings_mpi.toml
    
    387 Bytes
  - plot_results.py
    
    1.2 kB
  - requirements.txt
    
    36 Bytes
  - results
    - .gitignore
      
      2 Bytes
  - start_dask.sh
    
    401 Bytes
- build_docs.sh
  
  162 Bytes
- docs
  - conf.py
    
    1.9 kB
  - index.rst
    
    7.4 kB
  - requirements.txt
    
    69 Bytes
  - src
    - _static
      - .gitkeep
        
        0 Bytes
      - plot_dimer_binding_scme.png
        
        161.2 kB
    - api
      - chemfit.abstract_objective_function.rst
        
        197 Bytes
      - chemfit.ase_objective_function.rst
        
        182 Bytes
      - chemfit.combined_objective_function.rst
        
        197 Bytes
      - chemfit.data_utils.rst
        
        144 Bytes
      - chemfit.debug_utils.rst
        
        147 Bytes
      - chemfit.file_based_computer.rst
        
        173 Bytes
      - chemfit.fitter.rst
        
        130 Bytes
      - chemfit.kabsch.rst
        
        130 Bytes
      - chemfit.mpi_wrapper_cob.rst
        
        161 Bytes
      - chemfit.plot_utils.rst
        
        144 Bytes
      - chemfit.rst
        
        565 Bytes
      - chemfit.scme_factories.rst
        
        156 Bytes
      - chemfit.scme_setup.rst
        
        144 Bytes
      - chemfit.utils.rst
        
        127 Bytes
      - modules.rst
        
        58 Bytes
    - development
      - development.rst
        
        1.2 kB
    - images
      - chemfit_logo.svg
        
        13.1 kB
    - installation.rst
      
      1.3 kB
    - usage
      - abstract_interface.rst
        
        4.6 kB
      - ase_objective_function_api.rst
        
        18.9 kB
      - aynchronous_execution.rst
        
        6.9 kB
      - combined_objective_function.rst
        
        14.4 kB
      - concepts.rst
        
        7.3 kB
      - example_scme.rst
        
        8.7 kB
      - fitter.rst
        
        10.2 kB
      - mpi.rst
        
        4.2 kB
      - parallel_execution.rst
        
        5.7 kB
      - text_file_based_computer.rst
        
        10.2 kB
      - writing_quantity_computers.rst
        
        16.8 kB
- logo
  - chemfit_logo.svg
    
    13.1 kB
- noxfile.py
  
  653 Bytes
- pyproject.toml
  
  2.7 kB
- src
  - chemfit
    - __init__.py
      
      0 Bytes
    - abstract_objective_function.py
      
      18.6 kB
    - ase_objective_function.py
      
      11.1 kB
    - async_helpers.py
      
      3.2 kB
    - combined_objective_function.py
      
      15.0 kB
    - data_utils.py
      
      3.9 kB
    - debug_utils.py
      
      2.5 kB
    - executor_utils.py
      
      4.1 kB
    - executor_wrapper_cob.py
      
      4.0 kB
    - file_based_computer.py
      
      22.2 kB
    - fitter.py
      
      21.1 kB
    - fitter_callbacks.py
      
      4.5 kB
    - kabsch.py
      
      6.3 kB
    - mpi_wrapper_cob.py
      
      12.2 kB
    - plot_utils.py
      
      1.9 kB
    - scme_factories.py
      
      1.4 kB
    - scme_setup.py
      
      5.9 kB
    - utils.py
      
      2.9 kB
    - wrap_funcs.py
      
      6.9 kB
- tests
  - conftest.py
    
    791 Bytes
  - input
    - ref_data.txt
      
      2.2 kB
    - square_function.py
      
      1.2 kB
  - output
    - .gitignore
      
      2 Bytes
  - test_abstract_interface.py
    
    6.2 kB
  - test_combined_objective_function.py
    
    11.5 kB
  - test_configurations_scme
    - atoms_2.4.xyz
      
      418 Bytes
    - atoms_2.5.xyz
      
      418 Bytes
    - atoms_2.6.xyz
      
      418 Bytes
    - atoms_2.7.xyz
      
      418 Bytes
    - atoms_2.8.xyz
      
      418 Bytes
    - atoms_2.9.xyz
      
      418 Bytes
    - atoms_3.0.xyz
      
      418 Bytes
    - atoms_3.1.xyz
      
      418 Bytes
    - atoms_3.2.xyz
      
      418 Bytes
    - atoms_3.3.xyz
      
      418 Bytes
    - atoms_3.4.xyz
      
      418 Bytes
    - atoms_3.5.xyz
      
      418 Bytes
    - atoms_3.6.xyz
      
      418 Bytes
    - atoms_3.7.xyz
      
      418 Bytes
    - atoms_3.8.xyz
      
      418 Bytes
    - atoms_3.9.xyz
      
      418 Bytes
    - atoms_4.0.xyz
      
      418 Bytes
    - atoms_4.1.xyz
      
      418 Bytes
    - atoms_4.2.xyz
      
      418 Bytes
    - atoms_4.3.xyz
      
      418 Bytes
    - atoms_4.4.xyz
      
      418 Bytes
    - atoms_4.5.xyz
      
      418 Bytes
    - atoms_4.6.xyz
      
      418 Bytes
    - atoms_4.7.xyz
      
      418 Bytes
    - atoms_4.8.xyz
      
      418 Bytes
    - atoms_4.9.xyz
      
      418 Bytes
    - atoms_5.0.xyz
      
      418 Bytes
    - energies.csv
      
      1.1 kB
    - energies2.csv
      
      400 Bytes
  - test_executor_cob.py
    
    2.1 kB
  - test_executors.py
    
    3.4 kB
  - test_file_based_computer.py
    
    2.6 kB
  - test_fitter.py
    
    10.8 kB
  - test_kabsch.py
    
    10.3 kB
  - test_lj.py
    
    2.8 kB
  - test_meta_data.py
    
    2.4 kB
  - test_scme_fitter.py
    
    8.5 kB
  - test_utils.py
    
    1.4 kB

chemfit-3.1.0.zip