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Changelog

v0.7.1 (2020-12-17)

New

  • Feat: added warning for cases with elements that are rare in the training set. [Kevin]

Changes

  • Chore: preparing new release. [Kevin M. Jablonka]
  • Chore: preparing new release. [Kevin M. Jablonka]
  • Chore: added CI to build and publish image. [Kevin M. Jablonka]
  • Chore: make sure we delete unneeded files. [Kevin M. Jablonka]
  • Chore: added info about potential timeout, closes #24. [Kevin M. Jablonka]
  • Chore: updated landing page. [Kevin M. Jablonka]
    • closes #23
    • closes #22
  • Chore: bump version. [Kevin M. Jablonka]
  • Chore: fix tools barebone version. [Kevin M. Jablonka]
  • Chore: use python 3. [Kevin M. Jablonka]
  • Chore: fixes gh actions, updates readme. [Kevin M. Jablonka]
  • Chore: testing timing wihout seccomp. [Kevin M. Jablonka]
  • Chore: fix SHAP bug, closes #21. [Kevin M. Jablonka]
  • Chore: linting. [Kevin M. Jablonka]
  • Chore: added API endpoint, closes #20. [Kevin M. Jablonka]
  • Chore: started refactoring, closes #19, #18. [Kevin M. Jablonka]
  • Chore: fix sklearn dependency. [Kevin]

Other

  • Docs: added developer notes. [Kevin M. Jablonka]
  • Docs: added information about the API endpoint. [Kevin M. Jablonka]
  • Docs: updated instructions. [Kevin M. Jablonka]
  • Trigger rebuild. [Kevin M. Jablonka]

v0.6.0 (2020-08-03)

New

  • Feat: printing nearest neighbors. [Kevin]
  • Feat: first implementation of nearest neighbor query. [Kevin]

Changes

  • Chore: relase v0.6.0. [Kevin]
  • Chore: added changelog. [Kevin]
  • Chore: added uio-66 from tricket angew. chem. as example. [Kevin]
  • Chore: dirty trick to unload module. [Kevin]
  • Chore: profiling and updated cif parser to use c2x. [Kevin]
  • Chore: cleaning up. [Kevin]
  • Chore: cleaning up. [Kevin]
  • Chore: cleaning up. [Kevin]
  • Chore: adding changelog. [Kevin]
  • Chore: simplified structure, use tree explainer. [Kevin]
  • Chore: updated parser. [Kevin]
  • Chore: simplifying dependencies. [Kevin]
  • Chore: simplifying dependencies. [Kevin]
  • Chore: simplifying dependencies. [Kevin]
  • Chore: adding future as dep. [Kevin]
  • Chore: simplifying dependencies. [Kevin]
  • Chore: nothing changed. [kjappelbaum]

Other

  • Trigger rebuild. [Kevin]
  • Trigger rebuild. [Kevin]
  • Trigger rebuild. [Kevin]

v0.5.0 (2020-02-19)

Changes

  • Chore: preparing release. [kjappelbaum]
  • Chore: showing oxidation states again. [kjappelbaum]
  • Chore: updating default fontsize. [kjappelbaum]
  • Chore: revert iconv to utf8. [kjappelbaum]
  • Chore: downgrading js. [kjappelbaum]
  • Chore: increasing label fontsize. [kjappelbaum]
  • Chore: preparing 0.5. [kjappelbaum]
  • Chore: on load instead when DOM is ready. [kjappelbaum]
  • Chore: executing js only after it is loaded. [kjappelbaum]
  • Chore: linting, cleaning repo to speed up loading. [kjappelbaum]
  • Chore: updated JSMol version. [kjappelbaum]

Fix

  • Fixing html errors. [kjappelbaum]
  • Fixing html issues. [kjappelbaum]
  • Fixing html errors in landing page. [kjappelbaum]

Other

  • Linting and preparing next release. [kjappelbaum]
  • Removing package-lock. [kjappelbaum]
  • Updating precomputed. [kjappelbaum]
  • Updating precomputed. [kjappelbaum]
  • Adding precomputed examples. [Kevin]
  • Adding precomputed examples. [Kevin]
  • Adding precomputed examples. [Kevin]
  • Adding one precomputed. [Kevin]
  • Moving acknowledgment. [Kevin]
  • Adding more precomputed examples. [Kevin]

v0.4.0 (2020-02-03)

Fix

  • Fixing js errors. [Kevin]
  • Fix failing CI (wrong bath in yml for action) [Kevin]
  • Fixing fontawesome. [Kevin]
  • Fixing typo in readme. [Kevin]
  • Fixing typo. [Kevin]
  • Fixing tests. [Kevin]
  • Fixing tests. [Kevin]
  • Fixing stupid typo. [Kevin]
  • Fixing CI. [Kevin]
  • Fix pymatgen dependency. [Kevin]
  • Fixing dependencies. [Kevin]
  • Fixing shas. [Kevin]
  • Fixing h3 margin. [Kevin]

Other

  • Preparing release. [Kevin]

  • Downgrading jsmol. [Kevin]

  • Downgrading jsmol. [Kevin]

  • Preparing release v.0.4.0. [Kevin]

  • Working on aknowledgment. [Kevin]

  • Finished fixing main js bugs. [Kevin]

  • Ox labels. [Kevin]

  • Acknowledgement. [Kevin]

  • Unlabel oxidation states. [Kevin]

  • Unlabel oxidation states. [Kevin]

  • Still js issues with the oxidation state labels. [Kevin]

  • Todo added. [Kevin]

  • Change link to dokku. [Kevin]

  • Adding version note on landing page. [Kevin]

  • Show oxidation states by default. [Kevin]

  • Turning labels on by default. [Kevin]

  • Turning labels on by default. [Kevin]

  • Turning labels on by default. [Kevin]

  • Test. [Kevin]

  • Merge pull request #11 from kjappelbaum/concurrency. [Kevin Jablonka]

    switching from threading to multiprocessing

  • Switching from threading to multiprocessing. [Kevin]

  • Merge pull request #10 from kjappelbaum/adding_recomputed. [Kevin Jablonka]

    changing the example order

  • Changing the example order. [Kevin]

  • Merge pull request #9 from kjappelbaum/adding_recomputed. [Kevin Jablonka]

    Maintainer deprecated in Docker

  • Maintainer deprecated in Docker. [Kevin]

  • Merge pull request #8 from kjappelbaum/adding_recomputed. [Kevin Jablonka]

    added more precomputed results

  • Added more precomputed results. [Kevin]

  • Merge pull request #7 from kjappelbaum/reorganize_docker. [Kevin Jablonka]

    Reorganize docker

  • Cleaned up repo, moved everything to one Dockerfile. [Kevin]

  • Merge pull request #6 from kjappelbaum/feature_importance. [Kevin Jablonka]

    adding precalculated section

  • Adding precalculated section. [Kevin]

  • Adding precalculated section. [Kevin]

  • Merge pull request #5 from kjappelbaum/feature_importance. [Kevin Jablonka]

    Preparation for next release

  • Incorporating Berend's suggestions. [Kevin]

  • Better error message in case of cif parsing error. [Kevin]

  • Cleaning repo. [Kevin]

  • Styling. [Kevin]

  • Merge branch 'temp' into feature_importance. [Kevin]

  • Adding waiting page. [Kevin]

  • Feature importance plot working, allow to change sampling. [Kevin]

  • Working on adding force plots to app. [Kevin]

    force plots working

    but are slow and show high variance ...

  • Added tests. [Kevin]

  • Adding information about magnitude of feature w.r.t training set. [Kevin]

  • Reference. [Kevin]

  • Get indication of feature value. [Kevin]

  • Adding reference to preprint. [Kevin]

  • Updating readme. [Kevin]

  • Updating readme. [Kevin]

  • Adding badge to readme. [Kevin]

  • Updating readme. [Kevin]

  • Screencast. [Kevin]

  • Adding screencast. [Kevin]

  • Updating readme with image. [Kevin]

  • Updating readme. [Kevin]

  • Adding GPL license. [Kevin]

  • Exit with 1 if not found. [Kevin]

  • Test for build is now checked. [Kevin]

  • --no-verify. [Kevin]

  • Actually grep for sn. [Kevin]

  • Also cat output. [Kevin]

  • Grep for something. [Kevin]

  • Being forwarded is enough for now. [Kevin]

  • Skip the wait for it. [Kevin]

  • Adding badge. [Kevin]

  • More comprehensive check. [Kevin]

  • Also running the wait for it script. [Kevin]

  • Adding wait for it script to test if port is available. [Kevin]

  • Renaming workflow. [Kevin]

  • Added todo. [Kevin]

  • Updating readme, adding CI. [Kevin]

  • Create dockerimage.yml. [Kevin Jablonka]

  • Reverting changes. [Kevin]

  • Adding gitignore to logs folder. [Kevin]

  • Adding gitignore to logs folder. [Kevin]

  • Removing numpy installation step. [Kevin]

  • Executable script. [Kevin]

  • Adding buildscript and instructions. [Kevin]

  • Cleaning up repo, fixing more dependencies. [Kevin]

  • Adding some help for the confidence rating. [Kevin]

  • Pinned scikit version. [Kevin]

  • Docker image works. [Kevin]

  • Refactoring for basic python3.5 compatbility. [Kevin]

  • Updated README. [Kevin]

  • Reference to seekpath added. [Kevin]

  • Width. [Kevin]

  • Resizing logo. [Kevin]

  • Added logo. [Kevin]

  • Upating gitignore, adding some examples. [Kevin]

  • Updating Dockerfiles. [Kevin]

  • Updating requirements files. [Kevin]

  • Minor style upgrades. [Kevin]

  • Added bootstrap and confidence tables. [Kevin]

  • Remove flask flash for example. [Kevin]

  • Updated readme. [Kevin]

  • Working app with some examples. [Kevin]

  • First fully working version. [Kevin]

  • First working version. [kjappelbaum]

  • Starting working with barbone template. [kjappelbaum]

  • Merge branch 'develop' [Snehal Kumbhar]

  • Removed try, except block when importing blueprint. [Snehal Kumbhar]

  • Increased number of threads in apache conf. [epassaro]

  • Adding the option to have additional field into the upload structure form. [Giovanni Pizzi]

  • Using safe_load for YAML. [Giovanni Pizzi]

  • Improving the documentation of the tool. [Giovanni Pizzi]

    Also upgrading two requirements to fix security issues

  • Updated template image. [Snehal Kumbhar]

  • Added tools barebone and example template image. [Snehal Kumbhar]

  • Minor changes in README. [Snehal Kumbhar]

  • Updated steps in README file. [Snehal Kumbhar]

  • Added image name in docker-compose file. [Snehal Kumbhar]

  • Updated README. [Snehal Kumbhar]

  • Added one step to README. [epassaro]

  • Updated README file to add step for installing tools-barebone requirements. [Snehal Kumbhar]

  • Added docker-compose support. [Snehal Kumbhar]

  • Updated README. [Snehal Kumbhar]

  • Moving some instructions to tools-example. [Leopold Talirz]

  • Merge branch 'master' of github.com:materialscloud-org/tools-barebone. [Leopold Talirz]

  • Update README.md. [Giovanni Pizzi]

  • Added bash script to copy example files. [Snehal Kumbhar]

  • Removed base tag. [Snehal Kumbhar]

  • Merge branch 'master' of https://github.com/materialscloud-org/tools- barebone. [Snehal Kumbhar]

  • Updated script to run example locally. [Snehal Kumbhar]

  • Added base tag in index page. [Snehal Kumbhar]

  • Update readme. [Leopold Talirz]

    with some actual instructions on how to use the barebone

  • Added path for accessing data. [Snehal Kumbhar]

  • Added empty user_requirements.txt file. [Snehal Kumbhar]

  • Updated bash script to run and remove example app. [Snehal Kumbhar]

  • Added bash script to run example locally with barebone. [Snehal Kumbhar]

  • Added about section title in config file. [Snehal Kumbhar]

  • Added user_static directory. [Snehal Kumbhar]

  • Updated configuration to add additional accordion entries. [Snehal Kumbhar]

  • Merge branch 'master' of https://github.com/materialscloud-org/tools- barebone. [Snehal Kumbhar]

  • Adding logic to add custom templates (and structure uploader) in select page. [Giovanni Pizzi]

  • Cleaning up the barebone template. [Giovanni Pizzi]

  • Fixed type; updated requirements.txt. [Snehal Kumbhar]

  • Allowing to import python code from 'compute' submodule. [Giovanni Pizzi]

  • Improving the default 'about' [Giovanni Pizzi]

  • Removing the config.yaml, setting some defaults. [Giovanni Pizzi]

  • Adding readme and removing setup.py. [Giovanni Pizzi]

  • Adding empty folder. [Giovanni Pizzi]

  • Adding docker setup. [Giovanni Pizzi]

  • First version of base app with minimal functionality (TODO: need cleanup) [Snehal Kumbhar]