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CHANGELOG.md

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Changelog

v0.8.0 2020-09-29

✨ Support for aiida-core >= 1.4.0

  • drop support for python<3.5
  • remove six dependency
  • fix deprecation warnings
  • improve pre-commit code style
  • add Github CI, tox.ini and docker-compose.yml for improved test infrastructure

♻️ Refactor potential plugins: Potential plugins are now structured as a class, which inherit from an abstract base class.

✨ Add MdMultiCalculation: This is a generalisation of MdCalculation, which can sequentially run 1 or more integration 'stages', that may have different integration styles and dump rates

✨ implement LammpsTrajectory: Instead of using aiida.orm.TrajectoryData use a bespoke data object, that directly stores the trajectory file. The trajectory file is also read/stored in step chunks, so will not over exert the memory buffer, and is stored in a compressed zip file. In testing, this halved the memory footprint.

v0.4.1b3 2019-06-26

Support for aiida-core v1.0.0b3