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@marjanalbooyeh marjanalbooyeh released this 13 Nov 23:29
· 266 commits to main since this release
98a6de8

What's Changed

  • Add/unit tests by @chrisjonesBSU in #3
  • add doc strings to Systems by @chrisjonesBSU in #4
  • Add/unit tests by @chrisjonesBSU in #5
  • more tests for Simulation by @chrisjonesBSU in #6
  • Make LJ chain class more flexible, add unit tests by @chrisjonesBSU in #7
  • Add DisplacementCapped Integrator to simulation by @marjanAlbouye in #9
  • Refactoring hoomd polymers by @marjanAlbouye in #8
  • Refactor by @chrisjonesBSU in #10
  • Change hoomd_polymers to hoomd_organics by @marjanAlbouye in #26
  • include assets dir in setup.py by @chrisjonesBSU in #27
  • Fix for Lattice box and Tensile simulation. Add more unit tests by @chrisjonesBSU in #29
  • update pytest codecov links, remove old code from README by @chrisjonesBSU in #30
  • Update and simplify environment files by @chrisjonesBSU in #32
  • Add system and utils unit tests by @marjanAlbouye in #34
  • Fix scale charges, add unit tests by @chrisjonesBSU in #33
  • Move reference values unit validation to utils by @marjanAlbouye in #36
  • Fix mismatched gmso residue name when molecule is loaded from mol2 by @marjanAlbouye in #37
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #43
  • Updates to remove hydrogens by @chrisjonesBSU in #44
  • Update simulation interface and add density to update_volume by @marjanAlbouye in #42
  • add write_at_start parameters to run functions by @chrisjonesBSU in #46
  • Add GSD Logger and Pressure Tensor by @chrisjonesBSU in #53
  • Change behavior of hoomd object properties by @chrisjonesBSU in #56
  • Migrate to hoomd v4 by @marjanAlbouye in #54
  • Update to GSD 3 by @chrisjonesBSU in #57
  • Refactor apply_forcefield by @chrisjonesBSU in #61
  • Complete docstrings by @marjanAlbouye in #50
  • Update apply_forcefield and molecule forcefield by @marjanAlbouye in #62
  • Tutorials by @marjanAlbouye in #38
  • Add graphene surface to library by @chrisjonesBSU in #67
  • Update readthedoc setup by @marjanAlbouye in #66
  • Dockerfile with GPU support by @RainierBarrett in #40
  • Add table potential class to forcefields library by @chrisjonesBSU in #65
  • Finish welding tutorial by @chrisjonesBSU in #49
  • Change name from hoomd-organics to jankflow by @marjanAlbouye in #68
  • remove box resizer in run_update_volume by @chrisjonesBSU in #70
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #71
  • Update package name to flower by @marjanAlbouye in #72
  • Set logger to log hours+mins for mins>60 by @RainierBarrett in #73
  • Fix translation in Lattice by @chrisjonesBSU in #74
  • fix assets in setup.py by @chrisjonesBSU in #75
  • update assets path in setup by @marjanAlbouye in #77
  • Joss paper md files by @marjanAlbouye in #69
  • fix asset paths by @chrisjonesBSU in #79
  • Address JOSS prereview comments by @marjanAlbouye in #80
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #81
  • Fix charge units when charge is 0 by @chrisjonesBSU in #82
  • Fix PEKK, remove random_sequence parameter from CoPolymer by @chrisjonesBSU in #83
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #84
  • Round minutes in StdOutLogger; add forcefield pickle method to System, fix write mode in to_gsd, add flush_writers method and add parameter for max buffer size. by @chrisjonesBSU in #85
  • JOSS: Fix 2 spelling typos, and correct hoomd citaiton by @chrisjonesBSU in #86
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #88
  • Update environment.yml to use conda-forge versions of grits and cmeutils by @chrisjonesBSU in #89

New Contributors

Full Changelog: https://github.com/cmelab/flowerMD/commits/1.0.0