Citrine

Today's Citrine Python release is primarily solving a bug that was stinging our users. We're also simplifying our code to make Citrine Python easy to use and easy to learn.

Deprecated
* We've simplified some of our predictor nodes by deprecating the need to designate specific formulation descriptors for the `SimpleMixturePredictor` and `IngredientsToSimpleMixturePredictor` (838) and the capability to designate training data sources on any predictors outside of a `GraphPredictor` (839)

Fixes
* Squashed a bug in the deserialization of predictors leveraging our Chemical Formula Featurizer. 841

**Full Changelog**: https://github.com/CitrineInformatics/citrine-python/compare/v2.10.0...v2.11.2

In this release of Citrine Python, we are excited to improve the quality of life for our users and our contributors. We make it easier to reference branches from IDs available in our web app and also include early functionality that allows users to directly ingest a pre-formatted file into GEMD objects. We've also simplified our testing strategy and included a few bug fixes, all in the effort to keep you running (and contributing) smoothly.

What's New
* You can now `get` the root of a branch, rather than the specific version, using the new `BranchCollection.get_by_root_id`. 835
* As alpha functionality, you can now ingest CSV and/or Excel files directly into a GEMD structure, provided the files are formatted according to `gemd-ingest` guidelines. 837

Improvements
* Simplified and centralized testing for faster development. 834

Fixes
* Correction to value types for Chemical Formulae and Molecular Structures. 825
* Ensure labels are included in prediction requests. 836

**Full Changelog**: https://github.com/CitrineInformatics/citrine-python/compare/v2.8.0...v2.10.0

With this release of Citrine Python, we are ecstatic to release two major pieces of functionality that have been on the wishlist of many of our users for quite some time. Users with valid Predictors can now submit single prediction tasks and return predictions on just one material. We also now support constraining the ratio of ingredients and labels, allowing users to tackle more complex formulation problems with our optimizer. Not to be outdone, we've also added the capability to use conditional "if" statements within Expression predictors. And if that wasn't enough, we continue to add improvements and simplifications to our python client to keep our users running smoothly.

What's New
* You can now make single prediction calls to a valid Predictor by providing it with a `SinglePredictRequest`, containing candidate information in the form akin to a `DesignMaterial`. The returned object will contain all the values one is able to predict with the Predictor as well as uncertainty. See an example in our [Predictor Documentation](https://citrineinformatics.github.io/citrine-python/workflows/predictors.html#single-predictions). 828, 833
* We now support constraints on the ratio of ingredients in FormulationDesignSpaces. By creating an `IngredientRatioConstraint`, you can constrain the ratio of any combination of ingredients and/or labels to any combination of ingredients and/or labels to be between a minimum and maximum value. We also allow multipliers for each ingredient and label in the numerator or denominator to encode statements such as "constrain 1 part Additive for every 100 parts Solvent". 827

Improvements
* Updated documentation to include the usage of "if" statements inside Expression Predictors. 832
* FileLinks in citrine python have been augmented to include much more additional metadata. Whereas the `dataset.files` endpoint once returned only the filename and url, we now also return created by, created on, and version number fields, among others. 831

Deprecated
* The `FileLink.process` method has been deprecated in favor of UI-driven async ingest methods. 829
* It is no longer needed to designate a `formulation_descriptor` on a `GemTableDataSource` - the descriptor is automatically designated to aid future development. 830

**Full Changelog**: https://github.com/CitrineInformatics/citrine-python/compare/v2.2.1...v2.8.0

A small follow up release for [v2.0](https://github.com/CitrineInformatics/citrine-python/releases/tag/v2.0.0) taking care of some clean-up that escaped attention during our big release.

Improvements
* We've exposed `status_detail` for design executions, generative design executions, and PEW executions. (822)

Deprecated
* Accordingly, we've deprecated `status_info` across those and all assets, making it a read-only property which pulls its values from `status_detail`.(822)

Fixes
* Clean-up for now obsolete code that got missed in our previous sweep (821, 823, 824)


**Full Changelog**: https://github.com/CitrineInformatics/citrine-python/compare/v2.0.0...v2.2.1

We are thrilled to announce version 2.0.0 of citrine-python. This release is largely focused on streamlining the SDK, removing deprecated and unused concepts. Upgrading to version 2 will likely necessitate changes to existing scripts.

What's New
* Written documentation of the new "generative molecular design" feature: https://github.com/CitrineInformatics/citrine-python/pull/816
* An optional random seed has been added to predict requests, to facilitate reproducibility: https://github.com/CitrineInformatics/citrine-python/pull/819
* An optional `max_candidates` argument has been added to the design workflow execution `trigger` method. Set this value to a small number in order to run a quick design workflow execution. This can be useful for verifying that the candidates look as expected: https://github.com/CitrineInformatics/citrine-python/pull/806

What's Gone
* `Processor`s have been removed. They can no longer be registered on the platform and are no longer specified as part of a design workflow. The platform will select the most appropriate processor for the problem.
* A `DesignWorkflow` can no longer be registered without a branch. Please create a `Branch` on the `Project` and use `branch.design_workflows.register(...)` instead.
* A new `Citrine` instance now requires keyword arguments for `scheme`, `host`, and `port`.
* The deprecated `SimpleMLPredictor` has been removed. Please use a `GraphPredictor` instead.
* The `.output` field of `AutoMLPredictor` has been removed. Please use `.outputs` for a list of all outputs.
* The deprecated `RootIdentifier` has been removed. Please use `TerminalMaterialIdentifier` instead.
* The deprecated `IngredientsToSimpleMixturePredictor` has been removed. Please use `IngredientsToFormulationPredictor` instead.
* Methods that reference GEMD objects no longer have separate `scope` and `id` arguments. Please use a `LinkByUID` object to specify a customer scope-id pair.
* The deprecated `TableConfigCollection.get_with_version()` has been deprecated in favor of `.get()`.
* Assets can no longer be archived or restored by modifying the `archived` property. Instead, please use the `.archive()` and `.restore()` methods.
* `status_info` has been removed in favor of the more detailed `.status_detail` property.
* The unused `name` and `description` fields have been removed from `Score`s. Please do not specify them.
* The deprecated `list_all()` method has been removed for GEMD object collections. Please use `list()` instead.
* The deprecated `page` argument has been removed from all listing methods.
* The deprecated `filter_by_attribute_bounds()` method has been removed in favor of `list_by_attribute_bounds()`.
* When using `delete_contents()` to delete the contents of a dataset, the `prompt_to_confirm` argument must now be specified.
* The deprecated `convert_version_to_graph()` and `convert_version_and_update()` methods have been removed in favor of `convert_to_graph()` and `convert_and_update()`.
* The deprecated `ReportResource.get_version()` method has been removed in favor of `ReportResource.get()`.


**Full Changelog**: https://github.com/CitrineInformatics/citrine-python/compare/v1.58.1...v2.0.0

We're very excited about how this release will let our SDK users play with the latest platform features. This includes our new cross-dataset query tools, generative molecular design, and editing with platform-suggested candidates. Plus, of course, the normal maintenance and quality of life updates one expects.

What's New
* We've added some new variables to our GEMTables (805, 812) that limit attribute and ingredient queries to the immediate material node of interest. These new variables were developed to cope with the extreme diversity we see when trying to meld data from across diverse data imports. This means that grabbing results from multiple experiments and feeding them into a single sequential learning workflow is much easier!
* If you're curious about what impact changing parameter values will have on one of our proposed candidates, you're in luck! Checkout the `PredictRequest` route our platform now offers (808)
* And if you'd like to see what our platform can do to conceive of novel ingredients and what impact those might have on your material performance, we now have the ability to explore the chemical space around the ingredients you have been using to see what a little tweak in those functional groups might enable (804)

Improvements
* We've gotten rid of obsolete routes (809)
* We've also updated our setup.py and dependencies to resolve some basic maintenance issues (810, 814)

**Full Changelog**: https://github.com/CitrineInformatics/citrine-python/compare/v1.53.1...v1.58.1