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Splitting out SetupUnit from SimulationUnit in NonEquilibriumCyclingProtocol #3

Merged
merged 12 commits into from
Nov 8, 2023
Merged

Splitting out SetupUnit from SimulationUnit in NonEquilibriumCyclingProtocol #3

merged 12 commits into from
Nov 8, 2023

Commits on Sep 30, 2023

  1. Splitting out SetupUnit from SimulationUnit in NonEquilibriumCyclingP… 

    …rotocol
    @dotsdl
    dotsdl committed Sep 30, 2023
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  2. Merge branch 'main' into neqcyc-setup-unit

    @dotsdl
    dotsdl committed Sep 30, 2023
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Commits on Oct 3, 2023

  1. Moving things around from live prototyping

    @dotsdl
    dotsdl committed Oct 3, 2023
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Commits on Oct 10, 2023

  1. Additional concept sketching

    @dotsdl
    dotsdl committed Oct 10, 2023
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  2. Added utils/data.py

    @dotsdl
    dotsdl committed Oct 10, 2023
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Commits on Oct 13, 2023

  1. Merge branch 'main' into neqcyc-setup-unit

    @dotsdl
    dotsdl committed Oct 13, 2023
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  2. Removed need for HybridTopologyFactory in SimulationUnit 

    This avoids:
- serlializing/deserializing/remaking the HybridTopologyFactory in the
  SimulationUnit
- makes it easier to make a Folding@Home-compatible version, if we want
  to hold on to trajectory data in a similar way
    @dotsdl
    dotsdl committed Oct 13, 2023
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  3. old -> initial, new -> final

    @dotsdl
    dotsdl committed Oct 13, 2023
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  4. Remove redundant extract_positions method

    @dotsdl
    dotsdl committed Oct 13, 2023
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  5. Add note on atom_selection_expression no longer used

    @dotsdl
    dotsdl committed Oct 13, 2023
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Commits on Oct 14, 2023

  1. Tests passing again. :D

    @dotsdl
    dotsdl committed Oct 14, 2023
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  2. Removing sample test module from cookiecutter

    @dotsdl
    dotsdl committed Oct 14, 2023
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