Releases: cmelab/cmeutils
Releases · cmelab/cmeutils
v1.3.0
What's Changed
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #77
- Fix histogram normalization by @chrisjonesBSU in #78
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #79
- Move hoomd import inside rigid body function by @chrisjonesBSU in #80
- Pin freud to v2.13.2 in environment files. by @chrisjonesBSU in #82
- Add concentration profile function for plotting diffusion across an interface by @chrisjonesBSU in #84
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #86
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #88
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #89
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #90
- Adding autocorrelation function to sampling.py. by @madilynpaul in #92
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #95
- Add support for freud 3.0 by @chrisjonesBSU in #93
New Contributors
- @madilynpaul made their first contribution in #92
Full Changelog: v1.2.0...v1.3.0
release 1.2.0
What's Changed
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #74
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #75
- Add function to identify connections in a snapshot by @marjanAlbouye in #76
Full Changelog: v1.1.1...v1.2.0
release 1.1.1
What's Changed
- Fix error in
get_backbone_vector
by @chrisjonesBSU in #73
Full Changelog: v1.1.0...v1.1.1
V1.1.0
What's Changed
- Update installation instructions in the README by @chrisjonesBSU in #69
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #70
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #71
- Add method to
Geometry
which finds best fit vetctor through a set of coordinates. by @chrisjonesBSU in #72
Full Changelog: v1.0.0...v1.1.0
Release v1.0.0
What's Changed
- update to hoomd4, fix rigid body stuff by @chrisjonesBSU in #68
Full Changelog: v0.0.3...v1.0.0
release 0.0.3
What's Changed
- Fix normalizaiton of bond and angle distributions by @chrisjonesBSU in #41
- Update README.md by @JimmyRushing in #43
- Add dihedral distribution function by @chrisjonesBSU in #45
- Rigid body simulation utils by @chrisjonesBSU in #37
- Update to pymbar Version 4 by @chrisjonesBSU in #46
- Add 2D and 3D grid positions by @marjanAlbouye in #48
- Setting up pre-commit hooks by @marjanAlbouye in #50
- ovitomods directory addition for lab use, with mods included from grits/tests/assets/ by @eridanirojas in #47
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #53
- Fresnel wrapper class to quickly and easily view GSD files in Notebooks by @chrisjonesBSU in #54
- Add box to fresnel visualization by @marjanAlbouye in #55
- Add a height scaling factor when using default height by @chrisjonesBSU in #56
- Fix camera position buffer factor by @chrisjonesBSU in #57
- Add setter for colors property by @chrisjonesBSU in #58
- Update to GSD 3 by @chrisjonesBSU in #59
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #61
- Add structure factor wrapper by @chrisjonesBSU in #62
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #63
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #64
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #66
- Update version by @marjanAlbouye in #67
New Contributors
- @marjanAlbouye made their first contribution in #48
- @eridanirojas made their first contribution in #47
- @pre-commit-ci made their first contribution in #53
Full Changelog: v0.0.2...v0.0.3
v0.0.2
What's Changed
- Add moment of inertia function by @chrisjonesBSU in #40
Full Changelog: v0.0.1...v0.0.2
v0.0.1
What's Changed
- Update/GitHub by @jennyfothergill in #2
- Feat/gsd utils by @jennyfothergill in #3
- Standardize file type handling in gsd_utils by @chrisjonesBSU in #6
- Feat/rdf excludebonded by @jennyfothergill in #4
- Add utilities so that
freud.diffraction.Diffractometer
can be used like bitbucket diffractometer code by @jennyfothergill in #8 - Create dynamics.py with Freud MSD functionality by @chrisjonesBSU in #9
- Add utilities to calculate Order Parameter by @jennyfothergill in #16
- Add function to convert xmls to gsds by @jennyfothergill in #20
- gsd_rdf that can plot all_atoms by @gwenwhite in #11
- Function that calculates centers in a trajectory. by @gwenwhite in #15
- Changed snap value in all_atom_rdf function by @gwenwhite in #21
- changed value error output in attempt to fix issue #14. by @gwenwhite in #26
- Rename function by @gwenwhite in #22
- Update pytest workflow to allow environment changes to be tested by @jennyfothergill in #29
- Bond length and angle distributions by @chrisjonesBSU in #32
- Fix RDF normalization when type A and B are different by @chrisjonesBSU in #30
- Add sampler.py with Pymbar by @chrisjonesBSU in #17
- Add get_histogram utility, option to return histogram of bond lengths and angles by @chrisjonesBSU in #33
- Chris suggested this PR for plotting this 3d heat map type plot. by @JimmyRushing in #34
- Add radians option to
angle_between_vectors
and add value ranges to bond distribution functions. by @chrisjonesBSU in #35 - remove hoomd 2 from environment file by @chrisjonesBSU in #36
New Contributors
- @jennyfothergill made their first contribution in #2
- @chrisjonesBSU made their first contribution in #6
- @gwenwhite made their first contribution in #11
- @JimmyRushing made their first contribution in #34
Full Changelog: https://github.com/cmelab/cmeutils/commits/v0.0.1