kjappelbaum/pyepal: 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) (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