cmelab/cmeutils issues and pull requests

#51 - pr to test CI stuff

Pull Request - State: closed - Opened by chrisjonesBSU over 1 year ago - 2 comments

#50 - Setting up pre-commit hooks

Pull Request - State: closed - Opened by marjanAlbouye over 1 year ago - 1 comment

#49 - Set up pre-commit with hooks to enforce code style consistency

Issue - State: closed - Opened by chrisjonesBSU over 1 year ago - 1 comment

#48 - Add 2D and 3D grid positions

Pull Request - State: closed - Opened by marjanAlbouye over 1 year ago - 3 comments

#47 - ovitomods directory addition for lab use, with mods included from grits/tests/assets/

Pull Request - State: open - Opened by eridanirojas over 1 year ago

#46 - Update to pymbar Version 4

Pull Request - State: closed - Opened by chrisjonesBSU over 1 year ago

#45 - Add dihedral distribution function

Pull Request - State: closed - Opened by chrisjonesBSU about 2 years ago - 1 comment

#44 - RDFs that ignore only certain pair types (e.g. 1-2, 1-3, 1-4)

Issue - State: open - Opened by chrisjonesBSU about 2 years ago - 1 comment

#43 - Update README.md

Pull Request - State: closed - Opened by JimmyRushing over 2 years ago

#42 - autocorr1d and fresnel movie player

Pull Request - State: open - Opened by chrisjonesBSU over 2 years ago - 1 comment
Labels: WIP

#41 - Fix normalizaiton of bond and angle distributions

Pull Request - State: closed - Opened by chrisjonesBSU over 2 years ago - 1 comment

#40 - Add moment of inertia function

Pull Request - State: closed - Opened by chrisjonesBSU over 2 years ago - 1 comment

#39 - License question

Issue - State: open - Opened by bdice over 2 years ago - 2 comments

#38 - Add cmeutils to conda-forge

Issue - State: closed - Opened by mikemhenry over 2 years ago - 4 comments

#37 - Rigid body simulation utils

Pull Request - State: closed - Opened by chrisjonesBSU over 2 years ago - 2 comments

#36 - remove hoomd 2 from environment file

Pull Request - State: closed - Opened by chrisjonesBSU over 2 years ago - 1 comment

#35 - Add radians option to `angle_between_vectors` and add value ranges to bond distribution functions.

Pull Request - State: closed - Opened by chrisjonesBSU almost 3 years ago - 4 comments

#34 - Chris suggested this PR for plotting this 3d heat map type plot.

Pull Request - State: closed - Opened by JimmyRushing almost 3 years ago - 2 comments

#33 - Add get_histogram utility, option to return histogram of bond lengths and angles

Pull Request - State: closed - Opened by chrisjonesBSU almost 3 years ago - 1 comment

#32 - Bond length and angle distributions

Pull Request - State: closed - Opened by chrisjonesBSU almost 3 years ago - 1 comment

#31 - Plotting func/peak finder

Pull Request - State: open - Opened by gwenwhite almost 3 years ago - 1 comment

#30 - Fix RDF normalization when type A and B are different

Pull Request - State: closed - Opened by chrisjonesBSU almost 3 years ago - 1 comment
Labels: WIP

#29 - Update pytest workflow to allow environment changes to be tested

Pull Request - State: closed - Opened by jennyfothergill almost 3 years ago - 1 comment

#28 - Normalization of different atom selections off

Issue - State: closed - Opened by erjank almost 3 years ago - 2 comments

#27 - Let's add some plotting utilities

Issue - State: open - Opened by chrisjonesBSU almost 3 years ago - 3 comments
Labels: good first issue

#26 - changed value error output in attempt to fix issue #14.

Pull Request - State: closed - Opened by gwenwhite almost 3 years ago - 2 comments

#25 - Port over diffractomer from the old cme_utils repo

Issue - State: open - Opened by chrisjonesBSU almost 3 years ago - 2 comments

#24 - Changing value error output

Pull Request - State: closed - Opened by gwenwhite almost 3 years ago - 4 comments

#23 - Unit test review

Issue - State: open - Opened by erjank almost 3 years ago

#22 - Rename function

Pull Request - State: closed - Opened by gwenwhite almost 3 years ago - 1 comment

#21 - Changed snap value in all_atom_rdf function

Pull Request - State: closed - Opened by gwenwhite almost 3 years ago - 1 comment

#20 - Add function to convert xmls to gsds

Pull Request - State: closed - Opened by jennyfothergill about 3 years ago - 1 comment

#19 - Convert hoomdxml to gsd

Issue - State: closed - Opened by jennyfothergill about 3 years ago - 2 comments

#18 - Make gsd of a specified structure within a trajectory.

Issue - State: closed - Opened by JimmyRushing about 3 years ago - 2 comments

#17 - Add sampler.py with Pymbar

Pull Request - State: closed - Opened by chrisjonesBSU about 3 years ago - 2 comments

#16 - Add utilities to calculate Order Parameter

Pull Request - State: closed - Opened by jennyfothergill about 3 years ago - 1 comment

#15 - Function that calculates centers in a trajectory.

Pull Request - State: closed - Opened by gwenwhite about 3 years ago - 2 comments

#14 - Clarify error from `_validate_inputs`

Issue - State: closed - Opened by jennyfothergill about 3 years ago
Labels: good first issue

#13 - Rename `snap_molecule_cluster` since the input isn’t always a snap

Issue - State: closed - Opened by jennyfothergill about 3 years ago
Labels: good first issue

#12 - All-atom rdf slow

Issue - State: closed - Opened by gwenwhite about 3 years ago - 3 comments

#11 - gsd_rdf that can plot all_atoms

Pull Request - State: closed - Opened by gwenwhite about 3 years ago - 3 comments

#10 - Be able to use all types in gsd_rdf

Issue - State: closed - Opened by chrisjonesBSU over 3 years ago - 2 comments

#9 - Create dynamics.py with Freud MSD functionality

Pull Request - State: closed - Opened by chrisjonesBSU over 3 years ago - 4 comments
Labels: WIP

#8 - Add utilities so that `freud.diffraction.Diffractometer` can be used like bitbucket diffractometer code

Pull Request - State: closed - Opened by jennyfothergill over 3 years ago - 2 comments

#7 - Polymer tool

Pull Request - State: closed - Opened by chrisjonesBSU over 3 years ago - 12 comments
Labels: enhancement, WIP

#6 - Standardize file type handling in gsd_utils

Pull Request - State: closed - Opened by chrisjonesBSU over 3 years ago - 1 comment

#5 - gsd util functions should be able to work with gsd file or a snapshot

Issue - State: closed - Opened by chrisjonesBSU over 3 years ago

#4 - Feat/rdf excludebonded

Pull Request - State: closed - Opened by jennyfothergill over 3 years ago - 3 comments

#3 - Feat/gsd utils

Pull Request - State: closed - Opened by jennyfothergill over 3 years ago - 1 comment

#2 - Update/GitHub

Pull Request - State: closed - Opened by jennyfothergill over 3 years ago - 2 comments

#1 - Finish porting from gitlab

Issue - State: closed - Opened by jennyfothergill almost 4 years ago

GitHub / cmelab/cmeutils issues and pull requests