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Recent Releases of https://github.com/cmelab/grits

https://github.com/cmelab/grits - v0.5.1

What's Changed

  • Update CI workflow, use ruff pre-commit by @chrisjonesBSU in https://github.com/cmelab/grits/pull/84
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/cmelab/grits/pull/81
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/cmelab/grits/pull/86
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/cmelab/grits/pull/87
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/cmelab/grits/pull/88
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/cmelab/grits/pull/89
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/cmelab/grits/pull/90
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/cmelab/grits/pull/91
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/cmelab/grits/pull/92
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/cmelab/grits/pull/93
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/cmelab/grits/pull/94
  • Remove unnecessary conversions to numpy arrays (fixes gsd writer issue), remove self.atomistic from __repr__ method. by @chrisjonesBSU in https://github.com/cmelab/grits/pull/95

Full Changelog: https://github.com/cmelab/grits/compare/v0.5.0...v0.5.1

- Python
Published by chrisjonesBSU 8 months ago

https://github.com/cmelab/grits - v0.5.0

What's Changed

  • Update to freud 3.0, use get_molecule_cluster from cmeutils by @chrisjonesBSU in https://github.com/cmelab/grits/pull/79

Full Changelog: https://github.com/cmelab/grits/compare/v0.4.2...v0.5.0

- Python
Published by chrisjonesBSU over 1 year ago

https://github.com/cmelab/grits - v0.4.2

What's Changed

  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/cmelab/grits/pull/72
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/cmelab/grits/pull/73
  • Fix RTD build by @jennyfothergill in https://github.com/cmelab/grits/pull/75
  • Add stride parameter when saving coarse-grained trajectories by @chrisjonesBSU in https://github.com/cmelab/grits/pull/74
  • Add docker builder by @jennyfothergill in https://github.com/cmelab/grits/pull/77
  • Fix versioning by @jennyfothergill in https://github.com/cmelab/grits/pull/78

Full Changelog: https://github.com/cmelab/grits/compare/v0.4.1...v0.4.2

- Python
Published by jennyfothergill almost 2 years ago

https://github.com/cmelab/grits - v0.4.1

What's Changed

  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/cmelab/grits/pull/69
  • Fix parameter name passed in visualize for showing ports by @chrisjonesBSU in https://github.com/cmelab/grits/pull/70
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/cmelab/grits/pull/71

Full Changelog: https://github.com/cmelab/grits/compare/v0.4.0...v0.4.1

- Python
Published by chrisjonesBSU almost 2 years ago

https://github.com/cmelab/grits - v0.4.0

What's Changed

  • Aniso CG implementation by @RainierBarrett in https://github.com/cmelab/grits/pull/54
  • Save angle and dihedrals in CG snapshots by @marjanalbouye in https://github.com/cmelab/grits/pull/65

New Contributors

  • @RainierBarrett made their first contribution in https://github.com/cmelab/grits/pull/54
  • @marjanalbouye made their first contribution in https://github.com/cmelab/grits/pull/65

Full Changelog: https://github.com/cmelab/grits/compare/v0.3.0...v0.4.0

- Python
Published by marjanalbouye almost 2 years ago

https://github.com/cmelab/grits - v0.3.0

What's Changed

  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/cmelab/grits/pull/43
  • Populate snapshot.bonds.types and snapshot.bonds.typeid by @chrisjonesBSU in https://github.com/cmelab/grits/pull/46
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/cmelab/grits/pull/47
  • Correctly set the mass when creating mb.Compound from a Snapshot; add mass_scale parameter by @chrisjonesBSU in https://github.com/cmelab/grits/pull/49
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/cmelab/grits/pull/48
  • Update GSD version, and fix hydrogen mapping by @chrisjonesBSU in https://github.com/cmelab/grits/pull/53
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/cmelab/grits/pull/55
  • Fix readthedocs build by @jennyfothergill in https://github.com/cmelab/grits/pull/57
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/cmelab/grits/pull/56
  • clean up setup.py file for making conda-forge recipe by @chrisjonesBSU in https://github.com/cmelab/grits/pull/58

New Contributors

  • @chrisjonesBSU made their first contribution in https://github.com/cmelab/grits/pull/46

Full Changelog: https://github.com/cmelab/grits/compare/v0.2.2...v0.3.0

- Python
Published by chrisjonesBSU over 2 years ago

https://github.com/cmelab/grits - v0.2.2

What's Changed

  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/cmelab/grits/pull/29
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/cmelab/grits/pull/30
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/cmelab/grits/pull/31
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/cmelab/grits/pull/33
  • Set mass of CGCompound and CGSystem by @jennyfothergill in https://github.com/cmelab/grits/pull/32
  • Update workflows by @jennyfothergill in https://github.com/cmelab/grits/pull/34
  • Update docs by @jennyfothergill in https://github.com/cmelab/grits/pull/35
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/cmelab/grits/pull/36
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/cmelab/grits/pull/37
  • Update build action to push to quay by @jennyfothergill in https://github.com/cmelab/grits/pull/38
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/cmelab/grits/pull/39
  • Add version tracking through git by @jennyfothergill in https://github.com/cmelab/grits/pull/42

Full Changelog: https://github.com/cmelab/grits/compare/v0.2.1...v0.2.2

- Python
Published by jennyfothergill almost 4 years ago

https://github.com/cmelab/grits - v0.2.0

What's Changed

  • Add CG_System class by @jennyfothergill in https://github.com/cmelab/grits/pull/19

- Python
Published by jennyfothergill over 4 years ago

https://github.com/cmelab/grits - v0.1.0

  • Updated the format used to specify a mapping
  • Coarse-graining functions save all information needed for backmapping
  • Backmapping function only requires a CG_Compound instance
  • Backmapping logic simplified -- no distance based criteria
  • Atomistic structure from backmap is rotated slightly to help bonding

- Python
Published by jennyfothergill almost 5 years ago