pyepal v0.7.0

Features

• add basic GPflow support (#178) (69a8bec)
• add option to schedule reclassification of all points (#177) (01d97a4)

pyepal v0.6.2

Bug Fixes

• smart bounds, jax optimizer docs: add conda instructions (closes #171), add openblas comments (#172) (#173) (82f87a7)

pyepal v0.6.1

Bug Fixes

• including requirements.txt in manifest (#168) (d2225af)

pyepal v0.6.0

Features

• added option to use fixed epsilon (#163) (44472d1)

pyepal v0.5.0

Features

• Add learning curve plot (#150) (1a9766b)
• added new non-dimensional metric (#161) (91588be)
• added new sampling options (#148) (9ee846d)
• adding option to sample without dimensionless uncertainties (#159) (431919c)
• allow to change the rank of the ICM models (#151) (0ea8bab)
• Replace by measurement (#160) (3d7b1f9)

Bug Fixes

• add description (#157) (e260cb1)
• also include subpackages (#145) (6a5d868)
• closes #153 (#155) (51c2e67)
• jax not imported on top level (#158) (113a242)
• only install pyepal package (#138) (33d2d53)

Documentation

• dev notes and py version updated (#132) (4879846), closes #131

pyepal v0.4.2

Bug Fixes

• add missing dependencies for docs, removing useless requirements file (#124) (1045e48)

pyepal v0.4.1

Bug Fixes

• add missing dependencies for docs (#121) (780febc)

pyepal v0.4.0

Features

• neural tangents support (#117) (5911cc5)

pyepal v0.3.0

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](https:/...

v0.2.0

Features

• adds residual vs fitted plotting function (#100) (e3c17fe)

Documentation

• change to sphinx-books-theme (46642f0)
• change to sphinx-books-theme (e66dae9)
• cleanup README; add link to chemrxiv (#85) (7c57043)
• correct minor typos (eddee97)
• fix edit button link, closes #96 (91614f5)
• fix typo in readme (6b085ba)
• fixing link to docs in readme, link tutorials to binder (e0e78d7)
• link to chemrxiv, closes #66 (d3dfb4a)
• 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)