2019.5.1 Release

Highlights

  • User roles and capabilities have been added to Orion.

  • Orion now supports shared views.

  • Support for filtering by string fields and molecule titles using the Filters dropdown in the Databar menu has been added.

  • Trellis plots have been added to the plot functionality.

General

New Features

  • User roles and capabilities have been added to Orion.

    • Each user has one role. The role, like the user, is associated with an organization, and is defined by a set of capabilities.

    • Capabilities allow users to perform actions on Orion resources.

    • The following user roles are currently implemented: chemist, modeler, organization admin, and stack admin.

      • Chemists can upload or download datasets, run existing Floes, analyze datasets, share datasets, view shared Views, and view their own job and storage costs.

      • Modelers’ capabilities include all chemists capabilities and the ability to create new Floes.

      • Organization admins, in addition to having the modelers’ capabilities, are able to see other users’ jobs and costs.

      • Stack admins capabilities include all other users’ capabilities and the ability to manage Auto Scaling Groups (ASGs).

  • Users can now view their roles on the User Profile page.

  • Multifactor Authentication (MFA) now supports browser authentication, which can be configured on a per organization basis.

  • Support for macromolecular Crystallographic Information File (mmCIF) has been added to Classic Spruce Floes.

  • Deactivated scaling groups have been redesigned but are still retained in the Scaling Group chart.

  • Stack admins can now disable or enable various pages and features using the Roles API.

  • Non-admin users can now view cost accounting for all their jobs and storage charges.

Minor Bug Fixes

  • Minor improvements have been made to the user interface for sharing resource(s) with multiple users.

Home

New Features

  • Minor improvements have been made to cost accounting. All users can now view their own jobs and storage charges.

Project Data

New Features

  • Dataset descriptions are now available in the Dataset table and can be edited using the Actions menu.

  • View buttons that allow Simple or Detailed view modes have been added.

  • Files and collections in the Trash now have a Size column that allows sorting by either ascending or descending size.

  • Links to Jobs are now available in the Tags pop-up on each dataset row.

  • Single and Grid comparison modes have been added to the Card View modal.

Minor Bug Fixes

  • Users can now remove project tags from datasets.

  • Users can now apply or remove nested (child) project tags from datasets. In addition, users can also delete nested tags.

  • An issue with the modal dialog that occurred when users attempted to rename a dataset has been fixed.

3D Viewer

New Features

  • The Molecule Triage widget now allows random access to structures in a dataset.

Major Bug Fixes

  • Hidden column data are no longer loaded.

  • Saving a molecule with an active torsion will no longer lock up the 3D editor.

Minor Bug Fixes

  • A bug that caused molecule titles to fail to display in the conformers list has been fixed.

Analyze

New Features

  • Trellis plots have been added to the plot functionality. Trellis plots allow users to graph complex, multivariable datasets.

  • Support for filtering by string fields that include molecule titles has been added to the Analyze page. Users can access this functionality by using the Filters dropdown in the Databar menu.

  • Users can now hide surface and grid data in the spreadsheet.

  • Users can now save, load, and share Views from the Databar menu. A View is a complete Analyze state that includes the associated data.

  • Users can now save and apply templates of settings in the plot panel.

  • The logarithmic scale is now enabled for regression analysis.

  • Molecule conformers can now be tagged.

Major Bug Fixes

  • An issue that caused rounding errors for small data values in the spreadsheets and plots has been fixed.

  • Columns can now be added correctly to spreadsheets when performing linear regression. In addition, clearer coefficients are shown in the formula.

  • A Query Molecule column is now added to the spreadsheet and the Filters dropdown in the Databar menu when users create a new substructure query.

Minor Bug Fixes

  • Improvements have been made for columns with long lists of categorical options in the Plot options panel.

Floe UI

New Features

  • Floe Editor:

    • Support has been added for secret_source input types.

    • 3D molecules are now supported in the fragment selection Floe parameters.

  • Jobs page:

    • A Help modal has been added to explain Cube icons and colors.

    • Errors now appear on their respective Cubes in the Floe.

    • Cubes are now sorted by rank in the Job submission form.

    • An option to download job logs directly instead of viewing them in a browser has been added.

Major Bug Fixes

  • Floe Editor:

    • Job parameters are now visible for jobs launched programmatically using OCLI.

    • Multiple choice parameters with settings of many=True are now handled properly.

    • A deleted Floe is no longer listed in the package filter for available Floes.

Minor Bug Fixes

  • An issue with the port counter animations has been fixed.

  • Minor improvements have been made to the fragment selection and MDL query inputs to Floes.