From ad2998703440288fe649c93c6c847a89584feca6 Mon Sep 17 00:00:00 2001 From: "github-actions[bot]" <41898282+github-actions[bot]@users.noreply.github.com> Date: Sat, 21 Nov 2020 15:23:41 +0100 Subject: [PATCH] chore: release 0.3.0 (#111) Co-authored-by: github-actions[bot] <41898282+github-actions[bot]@users.noreply.github.com> --- CHANGELOG.md | 105 +++++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 105 insertions(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index 1308bb5..6b7530e 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,5 +1,110 @@ # Changelog +## [0.3.0](https://www.github.com/kjappelbaum/pyepal/compare/v1.0.0...v0.3.0) (2020-11-21) + + +### Features + +* added hv indicator, closes [#16](https://www.github.com/kjappelbaum/pyepal/issues/16) ([bf6f997](https://www.github.com/kjappelbaum/pyepal/commit/bf6f9971bb77560e40da284aa618a661245bb7ee)) +* added new example notebook, closes [#30](https://www.github.com/kjappelbaum/pyepal/issues/30) ([#61](https://www.github.com/kjappelbaum/pyepal/issues/61)) ([e4f249a](https://www.github.com/kjappelbaum/pyepal/commit/e4f249ad728375ad9d1694b6896f5be6aae48410)) +* added sampling utils ([ec235ef](https://www.github.com/kjappelbaum/pyepal/commit/ec235ef4dc7b10400195e57896c3fa4a4c4cbac0)) +* added uncertainty wts property ([#42](https://www.github.com/kjappelbaum/pyepal/issues/42)) ([45f38a4](https://www.github.com/kjappelbaum/pyepal/commit/45f38a4667d0bebbfa431c60fe8b81fbd5616ae5)) +* Adding plotting subpackage ([#48](https://www.github.com/kjappelbaum/pyepal/issues/48)) ([198ccd7](https://www.github.com/kjappelbaum/pyepal/commit/198ccd7e5ba7c2f46e2074498bd32eabde66b7f1)), closes [#23](https://www.github.com/kjappelbaum/pyepal/issues/23) [#23](https://www.github.com/kjappelbaum/pyepal/issues/23) [#35](https://www.github.com/kjappelbaum/pyepal/issues/35) +* adds residual vs fitted plotting function ([#100](https://www.github.com/kjappelbaum/pyepal/issues/100)) ([e3c17fe](https://www.github.com/kjappelbaum/pyepal/commit/e3c17fefbc2db3011964a5eee5d061506c4bb776)) +* Batch sampling ([#33](https://www.github.com/kjappelbaum/pyepal/issues/33)) ([44903ef](https://www.github.com/kjappelbaum/pyepal/commit/44903ef47f8208b6b140ba2662d4f4a79b8d98b1)) +* first steps to make it nan-compatible, addressing [#24](https://www.github.com/kjappelbaum/pyepal/issues/24) ([8ac2796](https://www.github.com/kjappelbaum/pyepal/commit/8ac2796abac91ba12895e7ee69ca6bd7b22cf3d4)) +* first steps to make it nan-compatible, addressing [#24](https://www.github.com/kjappelbaum/pyepal/issues/24) ([c8fcd17](https://www.github.com/kjappelbaum/pyepal/commit/c8fcd17ac6944f5336792f8826b3f3e0a1566f2f)) +* first steps to make it nan-compatible, addressing [#24](https://www.github.com/kjappelbaum/pyepal/issues/24) ([eb34ecc](https://www.github.com/kjappelbaum/pyepal/commit/eb34eccbdc9803bc9417a4b6917e93d93b3bd9da)) +* Implement mulitprocessing support for GPy and sklearn ([#41](https://www.github.com/kjappelbaum/pyepal/issues/41)) ([7152ab8](https://www.github.com/kjappelbaum/pyepal/commit/7152ab8c14830a5e1567caf5bdc13451cadfa12c)), closes [#36](https://www.github.com/kjappelbaum/pyepal/issues/36) [#36](https://www.github.com/kjappelbaum/pyepal/issues/36) +* Implemented first version of PALGBDT ([#75](https://www.github.com/kjappelbaum/pyepal/issues/75)) ([e60f073](https://www.github.com/kjappelbaum/pyepal/commit/e60f07375f5cd5296f4776637641ce498a8f90fe)) +* implemented kwargs for filtering based on the coefficient of variation, closes [#58](https://www.github.com/kjappelbaum/pyepal/issues/58) ([96d73da](https://www.github.com/kjappelbaum/pyepal/commit/96d73daba5817b311f2b6f42928ac0e8687597ba)) +* implemented PALSklearn ([be13d52](https://www.github.com/kjappelbaum/pyepal/commit/be13d52c3260f2a5d85e85ba6512f9ba0261d511)) +* implemented turn_to_maximization ([9d997d3](https://www.github.com/kjappelbaum/pyepal/commit/9d997d3047a0ca5db8b46ea456750f00364e9727)) +* implemented update_train_set function ([f01c87c](https://www.github.com/kjappelbaum/pyepal/commit/f01c87cd48eec60703757457b8407208d37b37ae)) +* implementing cross validation routine to address [#45](https://www.github.com/kjappelbaum/pyepal/issues/45) ([#49](https://www.github.com/kjappelbaum/pyepal/issues/49)) ([2d764e7](https://www.github.com/kjappelbaum/pyepal/commit/2d764e78185db96be0a9dbcd5cec86ed00e326a0)) +* PALCoregionalized implemented ([99cc62d](https://www.github.com/kjappelbaum/pyepal/commit/99cc62d7fe62c95856c78c7b4db110be36ee9e03)) +* PALGPy class ([9ee8ea2](https://www.github.com/kjappelbaum/pyepal/commit/9ee8ea22eb0b0e0daa65f168e45bcc497b9e8898)) +* renaming package, addressing [#5](https://www.github.com/kjappelbaum/pyepal/issues/5) ([3d4c876](https://www.github.com/kjappelbaum/pyepal/commit/3d4c876e6c7ffff54da5214f2ea5e24e1c042445)) +* renaming package, addressing [#5](https://www.github.com/kjappelbaum/pyepal/issues/5) ([07b9d60](https://www.github.com/kjappelbaum/pyepal/commit/07b9d60e715dadaa42dffee5994b30514794f5c9)) +* renaming package, addressing [#5](https://www.github.com/kjappelbaum/pyepal/issues/5) ([8a0e777](https://www.github.com/kjappelbaum/pyepal/commit/8a0e7777f64a5d4239a26151aa27607ac669b65a)) +* renaming package, addressing [#5](https://www.github.com/kjappelbaum/pyepal/issues/5) ([ab2ae2a](https://www.github.com/kjappelbaum/pyepal/commit/ab2ae2a3d67ca342cffc08c088082ddb0d225e5b)) +* renaming package, addressing [#5](https://www.github.com/kjappelbaum/pyepal/issues/5) ([e58b93f](https://www.github.com/kjappelbaum/pyepal/commit/e58b93f529c9ede817f43c5e0682c6bc4e8710f4)) +* renaming package, addressing [#5](https://www.github.com/kjappelbaum/pyepal/issues/5) ([0670b10](https://www.github.com/kjappelbaum/pyepal/commit/0670b1072bcc0abb2a7aff361841649a1f2d2176)) +* renaming package, addressing [#5](https://www.github.com/kjappelbaum/pyepal/issues/5) ([0134548](https://www.github.com/kjappelbaum/pyepal/commit/0134548e7c1cc30bea1977cb1f1ad49912facbb8)) +* testing and refactoring of the plotting module ([c52df03](https://www.github.com/kjappelbaum/pyepal/commit/c52df03a9f89acf0f063b0eb674d2349916c5d06)), closes [#102](https://www.github.com/kjappelbaum/pyepal/issues/102) [#105](https://www.github.com/kjappelbaum/pyepal/issues/105) +* use the actual sampled data and not the GPR predictions. Adressing [#7](https://www.github.com/kjappelbaum/pyepal/issues/7) ([410ca37](https://www.github.com/kjappelbaum/pyepal/commit/410ca378998e87942b6770f2ef1014fa485e7615)) +* warning for too low variance, closes [#45](https://www.github.com/kjappelbaum/pyepal/issues/45) and [#50](https://www.github.com/kjappelbaum/pyepal/issues/50) ([a7731c9](https://www.github.com/kjappelbaum/pyepal/commit/a7731c917b146fbb2d9728ecc6c1061a3e574bd0)) + + +### Bug Fixes + +* activating Python Package CI ([910de35](https://www.github.com/kjappelbaum/pyepal/commit/910de354aa19578b7efd1643e9f14bd3b98525b1)) +* coverage command in workflow was broken ([19e5f70](https://www.github.com/kjappelbaum/pyepal/commit/19e5f7072b1d4f7ab4ab0bc328931483a37b6cab)) +* crossvalidation returned only nan due to wrong if ([a541263](https://www.github.com/kjappelbaum/pyepal/commit/a541263f70ffd1a1b8ee418dc11395ee6adca648)) +* export SKIP env variable in the pre-commit step ([9616b47](https://www.github.com/kjappelbaum/pyepal/commit/9616b475d7ae2887b8a424ecabb212d49fa56b9c)) +* indices in test fixed ([6009fc5](https://www.github.com/kjappelbaum/pyepal/commit/6009fc5765a56d3f8b387ede9a4e08dfe7e70414)) +* install package for python package workflow ([59a470b](https://www.github.com/kjappelbaum/pyepal/commit/59a470bbaec06c5aeed270ab01cc1865651b833d)) +* installing pylint for pre-commit CI workflow ([8f5a75c](https://www.github.com/kjappelbaum/pyepal/commit/8f5a75c21b431f87ba69de33e0a3ee20d299dbe2)) +* need GPy for the Pythonpackage workflow ([a1b137b](https://www.github.com/kjappelbaum/pyepal/commit/a1b137be9d49b496112c131a975cbf6d010994bb)) +* omit for report of coverage ([ff25aa6](https://www.github.com/kjappelbaum/pyepal/commit/ff25aa6fea064eb1f741b8d1a6dd5a26296be3bd)) +* pareto_classify did not for as expected [#4](https://www.github.com/kjappelbaum/pyepal/issues/4) ([0c90a28](https://www.github.com/kjappelbaum/pyepal/commit/0c90a283193c10b70540fba4cdff3b34cc700695)) +* replace nan MAE by inf ([676f7f2](https://www.github.com/kjappelbaum/pyepal/commit/676f7f2d17e8341bb4a59b166c37b2892e69c80c)) +* should also work with 3.6 ([b9781ca](https://www.github.com/kjappelbaum/pyepal/commit/b9781cadc4503303f748c74c142039e428a71d8c)) +* should also work with 3.6 ([f05e0eb](https://www.github.com/kjappelbaum/pyepal/commit/f05e0eb306e9ab57bfc83132f72ad7cd7131d487)) +* should also work with 3.8 ([4e3034f](https://www.github.com/kjappelbaum/pyepal/commit/4e3034f14e1c40508c70db00a884718ce2b35623)) +* start iteration count at 1 ([ee1b513](https://www.github.com/kjappelbaum/pyepal/commit/ee1b5130837728be7e38e206350f812974aff2d4)) +* took two times sqrt in coregionalized pal ([bc15ce5](https://www.github.com/kjappelbaum/pyepal/commit/bc15ce5476e22d730c07a7988f199aae66203a21)) +* training function for PALSklearn fixed ([da43d81](https://www.github.com/kjappelbaum/pyepal/commit/da43d81849a32e07d44eb152c74127432e85d368)) +* uncertainity region test no longer failing ([c0eb05c](https://www.github.com/kjappelbaum/pyepal/commit/c0eb05c8ad78d7ebebd1a228e43eb6107fcc93ec)) +* warning message for mae_variance comparison ([4b6aeb2](https://www.github.com/kjappelbaum/pyepal/commit/4b6aeb2d09bced9ec8e822ca737f143d7e35b70d)) + + +### Documentation + +* added docstring to the PAL classes [#40](https://www.github.com/kjappelbaum/pyepal/issues/40) ([#43](https://www.github.com/kjappelbaum/pyepal/issues/43)) ([f60edd1](https://www.github.com/kjappelbaum/pyepal/commit/f60edd1a259b41fb18ad4d2988d4d6a5c9476616)) +* added note about coef_var_threshold, closes [#71](https://www.github.com/kjappelbaum/pyepal/issues/71) ([c6961ab](https://www.github.com/kjappelbaum/pyepal/commit/c6961ab20924bf2b452339793f8e2266e5a49905)) +* added some first dicussion about the hyperparameters ([d40dc09](https://www.github.com/kjappelbaum/pyepal/commit/d40dc0933f3519102cb180662244237465bd1570)) +* added some first dicussion about the hyperparameters ([606a77c](https://www.github.com/kjappelbaum/pyepal/commit/606a77c66be80c5e74981bcd9c403a71ee2614ad)) +* added some hints about GPR, closes [#44](https://www.github.com/kjappelbaum/pyepal/issues/44) ([#46](https://www.github.com/kjappelbaum/pyepal/issues/46)) ([41d40b7](https://www.github.com/kjappelbaum/pyepal/commit/41d40b7f46db8f93c9c15c54ed139e41fa2ce6ca)) +* added some links to API docs, explain which class to use. Closes [#78](https://www.github.com/kjappelbaum/pyepal/issues/78) ([#80](https://www.github.com/kjappelbaum/pyepal/issues/80)) ([6cabb45](https://www.github.com/kjappelbaum/pyepal/commit/6cabb452f7d865c244e7b4bb70c8d1a06a9c2acd)) +* adding beta influence ([2c3f164](https://www.github.com/kjappelbaum/pyepal/commit/2c3f164ecca305c91af371d3e565902b4d9d10db)) +* adding beta influence ([0e0419d](https://www.github.com/kjappelbaum/pyepal/commit/0e0419dfd8ae06455cb8592942d861d0e87c02a4)) +* adding beta influence ([8d8072f](https://www.github.com/kjappelbaum/pyepal/commit/8d8072fdad71367bb19d6a5e16cc91a0a6889f38)) +* adding description of tutorials ([a78fa86](https://www.github.com/kjappelbaum/pyepal/commit/a78fa86014dc8d56a18a59b197afc794f9ab9a6e)) +* adding screenshots of tutorials that can be linked to mybinder ([1e688b3](https://www.github.com/kjappelbaum/pyepal/commit/1e688b39aeb82b5948bff5cc3c63871dbe1f670e)) +* adding some property docs ([#57](https://www.github.com/kjappelbaum/pyepal/issues/57)) ([f557e6b](https://www.github.com/kjappelbaum/pyepal/commit/f557e6b594322fbe39e81b9a5e54e677e48f2f9b)) +* change to sphinx-books-theme ([46642f0](https://www.github.com/kjappelbaum/pyepal/commit/46642f018a321a9408e278eb28db58d55483f0d7)) +* change to sphinx-books-theme ([e66dae9](https://www.github.com/kjappelbaum/pyepal/commit/e66dae9a1e5fcfbd39e03be64c753177b2c8be0b)) +* citation placeholder added ([#70](https://www.github.com/kjappelbaum/pyepal/issues/70)) ([b0d06e1](https://www.github.com/kjappelbaum/pyepal/commit/b0d06e1ec3d29cf617d34037511c4bea71a5bf87)) +* cleanup README; add link to chemrxiv ([#85](https://www.github.com/kjappelbaum/pyepal/issues/85)) ([7c57043](https://www.github.com/kjappelbaum/pyepal/commit/7c570434f3a66766e9590263e38dde1b3040f7b8)) +* correct minor typos ([eddee97](https://www.github.com/kjappelbaum/pyepal/commit/eddee97f355dfcdbb886efc2dfa4f4829552312d)) +* fix edit button link, closes [#96](https://www.github.com/kjappelbaum/pyepal/issues/96) ([91614f5](https://www.github.com/kjappelbaum/pyepal/commit/91614f57f7d6eedadac1d54d5d7c66573876d546)) +* fix some typos in readme, rebuilt docs ([e637aa3](https://www.github.com/kjappelbaum/pyepal/commit/e637aa319543701b25d4b022bb611d79657ca036)) +* fix some typos in readme, rebuilt docs ([2b50ca6](https://www.github.com/kjappelbaum/pyepal/commit/2b50ca65eac9e0256c231596fa1812c9a7bd714e)) +* fix typo in docs ([2fbf7cf](https://www.github.com/kjappelbaum/pyepal/commit/2fbf7cf40a726dbea1c549a8c6aed0926e3add14)) +* fix typo in readme ([6b085ba](https://www.github.com/kjappelbaum/pyepal/commit/6b085ba2a95e7405cd55b3bbfe48e4b31c676c4a)) +* fix typo in the list of attributes/properties ([b4d3ec2](https://www.github.com/kjappelbaum/pyepal/commit/b4d3ec274bed24e30cc7ac02114e8de399222155)) +* fixed typo ([056e023](https://www.github.com/kjappelbaum/pyepal/commit/056e023b7b05a4d4ae7d02961f632ed96f977985)) +* fixed typo ([cbda9d8](https://www.github.com/kjappelbaum/pyepal/commit/cbda9d8131876eb5ac0e5ff812312da596cb27ec)) +* fixing link to docs in readme, link tutorials to binder ([e0e78d7](https://www.github.com/kjappelbaum/pyepal/commit/e0e78d7bf29ac91a1ecc6ca239331b712dcae94f)) +* fixing some typos, addings some notes about plotting and plotting api docs, [#29](https://www.github.com/kjappelbaum/pyepal/issues/29) ([15cd95a](https://www.github.com/kjappelbaum/pyepal/commit/15cd95a87edd4a93d9157cf5db367e597242f4ce)) +* inline code in sphinx docs ([95b6289](https://www.github.com/kjappelbaum/pyepal/commit/95b6289e2e242137b73cfcf2d028805dfee91d15)) +* link to chemrxiv, closes [#66](https://www.github.com/kjappelbaum/pyepal/issues/66) ([d3dfb4a](https://www.github.com/kjappelbaum/pyepal/commit/d3dfb4aacd652b0ddf7115954c63fe50592fd394)) +* move beta to background ([5b126a8](https://www.github.com/kjappelbaum/pyepal/commit/5b126a8ee2ba3f76e8cf1c08de4216d226932786)) +* move doc links to readthedocs ([e2673d4](https://www.github.com/kjappelbaum/pyepal/commit/e2673d4a119424d677d3ee9e043c17cfcf51b58c)) +* moving notes about class implementation to developer notes ([00b84ca](https://www.github.com/kjappelbaum/pyepal/commit/00b84ca432f2c6adbdce28bcfc0c62a907bbbd4d)) +* pypal -> PyPAL ([624dab9](https://www.github.com/kjappelbaum/pyepal/commit/624dab999f91665e98f63950e223e78ef0f2e5fb)) +* pypal -> PyPAL in text ([351f71c](https://www.github.com/kjappelbaum/pyepal/commit/351f71c4a10ac356796cb00a4ef46bb6426a75cc)) +* rebuild docs ([fadd2b9](https://www.github.com/kjappelbaum/pyepal/commit/fadd2b97f064a0062dfdc7105bc291b91eaa181d)) +* reorder tabs; fix minor typos; update reference title ([330cfb2](https://www.github.com/kjappelbaum/pyepal/commit/330cfb29cb1fe76922f885b55fc4cf984f8b330a)) +* reorganize badges ([c8f5f09](https://www.github.com/kjappelbaum/pyepal/commit/c8f5f09b67c99c111814c73a5c8381e7a21f3d4b)) +* shortening the links to the API docs, do not show private API ([940607f](https://www.github.com/kjappelbaum/pyepal/commit/940607ff11f096d31780959393732aed7f9b5320)) +* updated installation instructions ([6ba0ee7](https://www.github.com/kjappelbaum/pyepal/commit/6ba0ee7d2fce75bcb1ab75a2cce93febc7c2abed)) +* updating hints about the crossvalidation ([3d2947a](https://www.github.com/kjappelbaum/pyepal/commit/3d2947adec1ac4d065dfd982678c1906b0222965)) +* updating hints about the crossvalidation ([180f128](https://www.github.com/kjappelbaum/pyepal/commit/180f128d3dbf7139dd1861c9cf4b230d0b271e7b)) +* updating hints about the crossvalidation ([9058af5](https://www.github.com/kjappelbaum/pyepal/commit/9058af5df86a5a8f23a830addd0d320b97593964)) +* updating notes on beta ([5bfeace](https://www.github.com/kjappelbaum/pyepal/commit/5bfeace8ae73f1afcfbab36a6dac76706cc5b5a0)) + ## [0.2.0](https://www.github.com/kjappelbaum/pyepal/compare/v0.1.7...v0.2.0) (2020-11-20)