Skip to content

gmxapi 0.0.7
Compare
Choose a tag to compare
@eirrgang eirrgang released this 21 Nov 06:53
· 61 commits to release-0_0_7 since this release
v0.0.7.1
38ecd6d

Interface and feature updates

  • gmx.context.Context is generic (ParallelArrayContext, DefaultContext deprecated)
  • gmx.system.System deprecated (use gmx.workflow.from_tpr)
  • Add end_time keyword argument to gmx.workflow.from_tpr()

Deprecation

  • steps keyword argument to gmx.workflow.from_tpr() is deprecated in accordance with changes planned for GROMACS 2020.

Internal

  • substantial updates for compatibility with GROMACS 2019
  • various improvements to CI testing
  • Context functionality is now composed according to available resources. (Resource tags, such as ensemble_update will be specified in workspec version 0.2 before the gmxapi 0.1 release.)

Bug fixes

  • gmx.get_context() and gmx.run() did not behave as expected for all work types.
  • substantial documentation updates
Assets 2
Loading