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CHANGELOG.md

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Change Log

Unreleased

Added

Changed

Removed

1.0.0

Released on Oct 24, 2022

Added

  • weight_decay parameter to NeuralNet #155
  • Exporter for generating a unique .csv file containing results per epoch #151
  • Automatized testing of all available features modules #163
  • optimizer parameter to NeuralNet #154
  • atom node feature #168

Changed

  • index parameter of NeuralNet is now called subset #159
  • percent parameter of NeuralNet is now called val_size, and the logic behing it has been improved #183
  • Aligned the package to PyTorch high-level frameworks #172
    • NeuralNet is now called Trainer
  • Clearer features names #145
  • Changed definitions in storage.py #150
  • MAX_COVALENT_DISTANCE is now 2.1 instead of 3 #205

Removed

  • threshold input parameter from NeuralNet #157

0.2.0

Released on Aug 10, 2022

Added

  • Automatic version bumping using bump2version with .bumpversion.cfg #126
  • cffconvert.yml to the CI workflow #139
  • Integration test for the Machine Learning pipeline #95
  • The package now is tested also on Python 3.10 #165

Changed

  • Test PyPI package before publishing, by triggering a workflow_dispatch event from the Actions tab on release.yml workflow file #123
  • Coveralls is now working again #124
  • Wrong Zenodo entry has been corrected #138
  • Improved CUDA support (added for data tensors) #132

0.1.1

Released on June 28, 2022

Added

  • Graph class #48
  • Tensorboard #15
  • CI Linting #30
  • Name, affiliation and orcid to .zenodo.json #18
  • Metrics class #17
  • QueryDataset class #53
  • Unit tests for NeuralNet class #86
  • Error message if you pick the wrong metrics #110
  • Unit tests for HDF5Dataset class parameters #82
  • Installation from PyPI in the readme #122

Changed

  • test_process() does not fail anymore #47
  • Tests have been speded up #36
  • multiprocessing.Queue has been replaced with multiprocessing.pool.map in PreProcessor #56
  • test_preprocess.py does not fail anymore on Mac M1 #74
  • It's now possible to pass your own train/test split to NeuralNet class #81
  • HDF5Dataset class now is used in the UX #83
  • IndexError running NeuralNet.train() has been fixed #89
  • pip installation has been fixed
  • Repository has been renamed deeprank-core, and the package deeprankcore #101
  • The zero-division like error from TensorboardBinaryClassificationExporter has been fixed #112
  • h5xplorer is installed through setup.cfg file #121
  • Sphinx docs have been fixed #108