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jacksund
The Simulated Materials Ecosystem (Simmate) is a toolbox and framework for computational materials research.
A super common mistake for NEB is having the command use a number of cores that is not divisible by the number of images used. I should add a precheck...
Expand on the types of sources that may be needed:  And also add method to the DatabaseTable base class to enable grabbing these different sources: ``` python def get_source_seed(self):...
Common queries -- such as searching `chemical_system__in` on the `CodStructure` -- are extremely slow because there is no database index. Django allows the creation of model indexes using the [`Meta.indexes`](https://docs.djangoproject.com/en/4.0/ref/models/indexes/)...
Currently workflow documentation is confusing for beginners -- as the docstring just inherits from the S3Task and is often very technical. Instead, I should break down the workflow descriptions into...
This issue discusses the addition of a 3D viewport to website interface. This would be tied to the `Structure` data type mix-in.
This issue discusses feedback from @janash ## Current Implementation When configuring `simmate.calculators`, users must follow along with tutorials and documentation. There is also no configuration step for calculator executables. They...
Currently, submitting a workflow through the user interface requires Prefect to be configured. Alternatively, a user with Simmate installed locally and using `simmate run-server` may want to run workflows directly...
Currently, there is a single prefect API key that the website uses, but it would be more robust if I allowed each django User/Profile to supply their own API key....
This issue discusses the docs and contributing guides for `simmate.database.third_parties`. Specifically, I hope get some feedback on [the quick intro](https://jacksund.github.io/simmate/simmate/database/third_parties.html) to this module as well as [the guide for providers](https://jacksund.github.io/simmate/simmate/database/third_parties/for_providers.html)....
Fixtures can then be used within unittests and also set up dev envs with practice data: https://docs.djangoproject.com/en/5.0/topics/db/fixtures/