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SimStore: Support for OpenMM snapshots - #949

Merged

dwhswenson merged 15 commits into

openpathsampling:masterfrom

dwhswenson:simstore-openmm

Dec 23, 2020

Merged

SimStore: Support for OpenMM snapshots#949
dwhswenson merged 15 commits into
openpathsampling:masterfrom
dwhswenson:simstore-openmm

Commits on Dec 1, 2020
- Refactor for attribute handler factories
  dwhswenson
  committed
  a67f164
Commits on Dec 3, 2020
- redo attribute handlers; integrate for ndarray
  dwhswenson
  committed
  51cbccd
- complete transition to attribute handlers (numpy)
  dwhswenson
  committed
  31892e9
- support for simtk units (needs tests)
  dwhswenson
  committed
  1a2ae80
Commits on Dec 4, 2020
- most of the way to storing OpenMM snapshots
  dwhswenson
  committed
  c4d0ade
- Add engine to StaticContainer/KineticContainer
  dwhswenson
  committed
  d4546e2
Commits on Dec 5, 2020
- Seems like I can store/load OpenMM snapshots now!
  dwhswenson
  committed
  b8fa05d
Commits on Dec 12, 2020
- move proxy and UUID stuff to their own files
  dwhswenson
  committed
  1523850
- Fix test for new file locs
  dwhswenson
  committed
  7224f2e
- docstrings
  dwhswenson
  committed
  4e29269
- Misc fixes to get the new tutorial to work
  dwhswenson
  committed
  c5b6f78
Commits on Dec 19, 2020
- tests for attribute_handler.py
  dwhswenson
  committed
  1bf7a16
- Additional test for scalarize_singletons
  dwhswenson
  committed
  9e901bf
Commits on Dec 20, 2020
- tests for simstore/simtk-quantity serialization
  dwhswenson
  committed
  8f97732
- integration tests for openmm snapshots
  dwhswenson
  committed
  62d09d6