Ecosyste.ms: Issues

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GitHub / HT-MD/mdgo issues and pull requests

#20 - [WIP] Add secondary directory structure; add tests for conductivity

Pull Request - State: open - Opened by htz1992213 over 2 years ago

#19 - Add a Codacy badge to README.md

Pull Request - State: closed - Opened by codacy-badger almost 3 years ago

#18 - version update

Pull Request - State: closed - Opened by htz1992213 about 3 years ago

#17 - Packmol: overhaul and add tests

Pull Request - State: closed - Opened by rkingsbury about 3 years ago - 9 comments

#15 - Overhaul forcefield parameters for ions

Pull Request - State: closed - Opened by rkingsbury over 3 years ago - 10 comments

#14 - Ion params fix

Pull Request - State: closed - Opened by htz1992213 over 3 years ago - 1 comment

#13 - Add ordered axis for heat map

Pull Request - State: closed - Opened by htz1992213 over 3 years ago - 2 comments

#12 - Conversion of LJ parameters for ions

Issue - State: open - Opened by rkingsbury over 3 years ago - 7 comments

#11 - CombinedData vs. LammpsData.from_file causes MDRun.init to fail

Issue - State: closed - Opened by rkingsbury over 3 years ago - 4 comments

#10 - [WIP] Conductivity

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

#9 - python support < 3.8

Issue - State: closed - Opened by htz1992213 over 3 years ago - 1 comment

#8 - auto constructor to more easily construct an MdRun object

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

#7 - uses MDAnalysis RDF functionality and implements RDF memoizer

Pull Request - State: open - Opened by orionarcher over 3 years ago

#5 - Utility functions to be used in the auto-constructor and ion-pairing features

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

#4 - Lint with black

Pull Request - State: closed - Opened by rkingsbury over 3 years ago - 4 comments

#3 - Linting, docstring, and implementation cleanups

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

#2 - Auto constructor, shell functions, and several utilities

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

#1 - functions for solvation shell manipulation

Pull Request - State: closed - Opened by orionarcher almost 4 years ago