release 1.0.0
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 andTensile
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
tojankflow
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
, removerandom_sequence
parameter fromCoPolymer
by @chrisjonesBSU in #83 - [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #84
- Round minutes in
StdOutLogger
; add forcefield pickle method toSystem
, fix write mode into_gsd
, addflush_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 ofgrits
andcmeutils
by @chrisjonesBSU in #89
New Contributors
- @chrisjonesBSU made their first contribution in #3
- @marjanAlbouye made their first contribution in #9
- @pre-commit-ci made their first contribution in #43
- @RainierBarrett made their first contribution in #40
Full Changelog: https://github.com/cmelab/flowerMD/commits/1.0.0