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@github-actions github-actions released this 21 Nov 14:23
v0.3.0
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Features

  • added hv indicator, closes #16 (bf6f997)
  • added new example notebook, closes #30 (#61) (e4f249a)
  • added sampling utils (ec235ef)
  • added uncertainty wts property (#42) (45f38a4)
  • Adding plotting subpackage (#48) (198ccd7), closes #23 #23 #35
  • adds residual vs fitted plotting function (#100) (e3c17fe)
  • Batch sampling (#33) (44903ef)
  • first steps to make it nan-compatible, addressing #24 (8ac2796)
  • first steps to make it nan-compatible, addressing #24 (c8fcd17)
  • first steps to make it nan-compatible, addressing #24 (eb34ecc)
  • Implement mulitprocessing support for GPy and sklearn (#41) (7152ab8), closes #36 #36
  • Implemented first version of PALGBDT (#75) (e60f073)
  • implemented kwargs for filtering based on the coefficient of variation, closes #58 (96d73da)
  • implemented PALSklearn (be13d52)
  • implemented turn_to_maximization (9d997d3)
  • implemented update_train_set function (f01c87c)
  • implementing cross validation routine to address #45 (#49) (2d764e7)
  • PALCoregionalized implemented (99cc62d)
  • PALGPy class (9ee8ea2)
  • renaming package, addressing #5 (3d4c876)
  • renaming package, addressing #5 (07b9d60)
  • renaming package, addressing #5 (8a0e777)
  • renaming package, addressing #5 (ab2ae2a)
  • renaming package, addressing #5 (e58b93f)
  • renaming package, addressing #5 (0670b10)
  • renaming package, addressing #5 (0134548)
  • testing and refactoring of the plotting module (c52df03), closes #102 #105
  • use the actual sampled data and not the GPR predictions. Adressing #7 (410ca37)
  • warning for too low variance, closes #45 and #50 (a7731c9)

Bug Fixes

  • activating Python Package CI (910de35)
  • coverage command in workflow was broken (19e5f70)
  • crossvalidation returned only nan due to wrong if (a541263)
  • export SKIP env variable in the pre-commit step (9616b47)
  • indices in test fixed (6009fc5)
  • install package for python package workflow (59a470b)
  • installing pylint for pre-commit CI workflow (8f5a75c)
  • need GPy for the Pythonpackage workflow (a1b137b)
  • omit for report of coverage (ff25aa6)
  • pareto_classify did not for as expected #4 (0c90a28)
  • replace nan MAE by inf (676f7f2)
  • should also work with 3.6 (b9781ca)
  • should also work with 3.6 (f05e0eb)
  • should also work with 3.8 (4e3034f)
  • start iteration count at 1 (ee1b513)
  • took two times sqrt in coregionalized pal (bc15ce5)
  • training function for PALSklearn fixed (da43d81)
  • uncertainity region test no longer failing (c0eb05c)
  • warning message for mae_variance comparison (4b6aeb2)

Documentation

  • added docstring to the PAL classes #40 (#43) (f60edd1)
  • added note about coef_var_threshold, closes #71 (c6961ab)
  • added some first dicussion about the hyperparameters (d40dc09)
  • added some first dicussion about the hyperparameters (606a77c)
  • added some hints about GPR, closes #44 (#46) (41d40b7)
  • added some links to API docs, explain which class to use. Closes #78 (#80) (6cabb45)
  • adding beta influence (2c3f164)
  • adding beta influence (0e0419d)
  • adding beta influence (8d8072f)
  • adding description of tutorials (a78fa86)
  • adding screenshots of tutorials that can be linked to mybinder (1e688b3)
  • adding some property docs (#57) (f557e6b)
  • change to sphinx-books-theme (46642f0)
  • change to sphinx-books-theme (e66dae9)
  • citation placeholder added (#70) (b0d06e1)
  • cleanup README; add link to chemrxiv (#85) (7c57043)
  • correct minor typos (eddee97)
  • fix edit button link, closes #96 (91614f5)
  • fix some typos in readme, rebuilt docs (e637aa3)
  • fix some typos in readme, rebuilt docs (2b50ca6)
  • fix typo in docs (2fbf7cf)
  • fix typo in readme (6b085ba)
  • fix typo in the list of attributes/properties (b4d3ec2)
  • fixed typo (056e023)
  • fixed typo (cbda9d8)
  • fixing link to docs in readme, link tutorials to binder (e0e78d7)
  • fixing some typos, addings some notes about plotting and plotting api docs, #29 (15cd95a)
  • inline code in sphinx docs (95b6289)
  • link to chemrxiv, closes #66 (d3dfb4a)
  • move beta to background (5b126a8)
  • move doc links to readthedocs (e2673d4)
  • moving notes about class implementation to developer notes (00b84ca)
  • pypal -> PyPAL (624dab9)
  • pypal -> PyPAL in text (351f71c)
  • rebuild docs (fadd2b9)
  • reorder tabs; fix minor typos; update reference title (330cfb2)
  • reorganize badges (c8f5f09)
  • shortening the links to the API docs, do not show private API (940607f)
  • updated installation instructions (6ba0ee7)
  • updating hints about the crossvalidation (3d2947a)
  • updating hints about the crossvalidation (180f128)
  • updating hints about the crossvalidation (9058af5)
  • updating notes on beta (5bfeace)
Assets 2
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