v0.21.0

Changelog

v0.21.0 (2023-02-20)

Full Changelog

This minor release contains new client functionality and improved support for ASE.

New features:

• Ability to specify async callback functions that are called after every client response.
  This can be used for e.g., iteratively saving to file or a database. For example:

  from optimade.client import OptimadeClient
  
  DATABASE = pymongo.MongoClient().database.collection
  
  def save_callback(url, results) -> None:
      for structure in results["data"]:
          DATABASE.insert_one(structure)
  
  client = OptimadeClient(callbacks=[save_callback])
  client.get()

• Ability to create OPTIMADE structure objects from ASE atoms:

  from optimade.adapters import Structure
  from ase import Atoms
  
  co = Atoms('CO', positions=[(0, 0, 0), (0, 0, 1.1)])
  
  structure = Structure.from_ase_atoms(co)

• Added ability to mute the client progress bars with --silent/silent=True and increased default response timeouts to better reflect those required for practical queries.

Implemented enhancements:

• Add customisable callback functions to client #1515
• Add ability to specify callbacks to run after each client request #1519 (ml-evs)
• Increase client timeouts and tweak response_fields behaviour #1514 (ml-evs)
• Add ASE ingester and generalize other ingestion utilities #1509 (ml-evs)

Closed issues:

• Increase default client timeouts #1513
• Provide basic support for older pymatgen versions in adapters #1490

Merged pull requests:

• Replace several linters and fixers (flake8, isort etc.) with ruff #1526 (ml-evs)
• Add --silent option to suppress client output until results #1518 (ml-evs)
• Update tests and client to properly test async mode #1517 (ml-evs)
• Refresh docs style and associated tweaks #1516 (ml-evs)

* This Changelog was automatically generated by github_changelog_generator