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@rohskopf rohskopf released this 28 Jun 16:00
· 128 commits to master since this release
v3.1.0
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This release includes a refactor of the library API to be more Pythonic, allowing:

  1. Multiple instances of FitSnap since ParallelTools is no longer a singleton.
  2. No reliance on input scripts; each FitSnap instance may have its own dictionary of settings.
  3. Separate and custom MPI communicators for each FitSnap instance.
  4. Only need to import FitSnap, no more separate importing and object creation for Config and ParallelTools (this all happens under the hood for each instance).

Overall these changes allow seamless integration with other Python libraries like pyiron, JARVIS, and more.

Assets 2