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openpathsampling-cli 0.2.0

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@dwhswenson dwhswenson released this 04 Jan 14:19
· 321 commits to stable since this release
30bb0d9

This release of the OPS CLI includes support for SimStore (starting in OPS 1.4). With the CLI, you can use either SimStore or netcdfplus, but you cannot mix the two.

This version also introduces the md command, which will run an arbitrary ensemble until a subtrajectory satisfies it: useful when setting up simulations.

Additionally, several existing commands were made more flexible.

New features and enhancements

  • New command: md (#35)
  • Allow multiple uses of --init-conds (#34)
  • Add --table option in contents (#33)
  • SimStore Support (#29)