2021.2.23.1

Fixes:

• Ensure the OPTIMADE filter is syntactically correct when excluding databases from the database dropdown for a provider (#266).

2021.2.23

Major changes:

• Support optimade v0.13.0, which updates species.mass according to OPTIMADE API v1.0.1 (#265).

Developer changes:

• Various dependencies have been updated (#256, #259, #265):
  • pre-commit (~=v2.10)
  • voila (~=v0.2.7)
  • pylint (~=v2.7)
  • GitHub Action actions/cache (v2.1.4)

2021.1.25

Changes:

• New providers, new problems (#248).
  The addition of new providers to the OPTIMADE list of providers has shown issues with the current version of the client, as well as with the implementations. Hence OMDB and OQMD has been temporarily disabled, the former due to shortcomings of the current client version (see issue #246), the latter due to implementation issues.
• Create Enum for sub-part order of OptimadeQueryFilterWidget (#254).
  This makes two things possible:
  1. Switch the generated order of each part of the widget; and
  2. Remove certain parts of the widget (not recommended).

Minor updates:

• More explicit header for the Query section (#253).
• Dependencies updated for:
  • ase (v3.21)
  • ipywidgets (v7.6)
  • optimade (v0.12.8)
  • pandas (v1.2) (depending on Python version)
  • voila (v0.2.6)
    For development: invoke (v1.5), pre-commit(v2.9), pytest (v6.2), pytest-cov (v2.11).

2020.11.22

Changes:

• New standard filtering for elements (when using the periodic table widget) (#229).
  All excluded elements are filtered using the HAS ANY operator. HAS ALL cannot be chosen when excluding elements.
  By default, including elements are filtered using the HAS ALL operator. This can be toggled to the HAS ANY operator via the checkbox.
  See the reasoning in #227.

Fixes:

• Provider ID inputs can now properly be parsed (#228).

Developer changes:

• A new utility method to parse string value inputs has been implemented in the FilterParser (#228).
  This is utilized by filterings on chemical_formula_descriptive and id.
• When collecting and parsing filter inputs, parsed_operator can now be an iterable, matching up with the iterable parsed_value (#229).
  This is relevant for differentiating different operators when filtering on elements according to what is outlined in #227.

2020.11.20

Changes:

• Ensure width of sort order button is more variable (#226).
• Add --template option to the optimade-client CLI (#226).
  With this option one can start the client with a locally installed Voilà template.

2020.11.19

Feature updates:

• Sorting (#224).
  A new sorting sub-widget has been added, so one can easily sort the found results according to OPTIMADE properties, both in ascending and descending order.
  The list of sortable fields are taken dynamically from the implementation's own introspective endpoint /info/structures, where each OPTIMADE property is listed and whether they are valid for sorting.
• "Disabling" of options in dropdowns (#220).
  This feature will make it clear which providers are expecting to be available with this client.
  It also allows for a more elegant handling of unsupported formats for specific structures (#223).
  To be able to do this, a new widget (DropdownExtended) is used from the ipywidgets-extended package.
• By default filter elements using ALL (#223).
  This means the periodic table widget will automatically search for structures that contain all the chosen elements.
  The checkbox has been "flipped" to now toggling on if ANY should be used instead of ALL.

Other updates:

• Use optimade v0.12.3 (#216).
• Temporarily disable COD, TCOD, and NoMaD in the list of providers due to inconsistencies between their specification version and implementation and the specification's requirements (#220).
  The issue #206 is meant as a reminder to enable the providers as soon as their implementation's comply with the expected specification version.
• Update the FAQ, some links in the README, and naming of "MaterialsCloud" (#225).

Developer updates:

• Move requirements files to /requirements folder (#213).
• Utilize CasperWA/check-sdist-action action for testing the source distribution build (#214).
• Avoid using the deprecated set-env feature of GitHub Actions (#222).

2020.11.5

Updates:

• Add toggle button for periodic table widget (#203).
  This has been linked up with the new embedded parameter for OptimadeQueryFilterWidget in order for the periodic table widget to be hidden upon embedded=True.
• Add embedded parameter to OptimadeQueryFilterWidget (#203).
  Its main purpose at this point is to determine the initial state of the periodic table widget (hidden or visible).
• Update to optimade v0.12.2 (#202).

Developer updates:

• Add Heroku Review Apps CI/CD to more easily review PRs (#212).
• Remove /binder folder, since the relevant files exist in the root due to the new Heroku CI/CD (#210).
• Minor code clean ups: Remove unused variable and initialize variable that may never have been set at a later point in the method (#203).

2020.10.29

Developer update:

• Use CasperWA/push-protected@v2 and reorganize publish workflow accordingly.

2020.10.28.2

Changes:

• Use --Voila.config_file_paths to invoke configuration file instead of copying it into the local Jupyter configuration directory (#192).

Hot-fix:

• Rename notebook to not include white space (#192).
• Launch application via CLI from a symlink within the package (#192).

2020.10.28.1

Hot-fix:

• Move jupyter_config.json into the package (#191).