Ecosyste.ms: Issues

An open API service for providing issue and pull request metadata for open source projects.

GitHub / JuliaMolSim/AtomsBase.jl issues and pull requests

#115 - Revisit ChemicalSpecies

Issue - State: open - Opened by cortner 27 days ago - 4 comments

#114 - Several Minor Bugfixes

Pull Request - State: open - Opened by cortner 28 days ago - 6 comments

#113 - Some ChemicalSpecies constructors create nneut=0

Issue - State: closed - Opened by cortner 28 days ago - 1 comment

#112 - atomic_number(::Int16) is undefined

Issue - State: closed - Opened by cortner 29 days ago - 1 comment

#111 - FlexibleSystem should deprecate `:atomic_mass`

Issue - State: open - Opened by cortner 29 days ago

#110 - Should atomic_symbol return `Symbol` or `ChemicalSpecies` ?

Issue - State: open - Opened by cortner 29 days ago - 2 comments

#109 - AbstractSystem not exported any more in v0.4

Issue - State: closed - Opened by mfherbst about 1 month ago - 9 comments

#108 - Ascii and visualisation

Issue - State: open - Opened by mfherbst about 1 month ago - 1 comment

#107 - Interface and Docs Updates for v0.4.x

Pull Request - State: closed - Opened by cortner 2 months ago - 22 comments

#106 - Interface Update v0.4.x

Issue - State: closed - Opened by cortner 3 months ago - 40 comments

#105 - Fix testing of isolated systems

Pull Request - State: closed - Opened by mfherbst 3 months ago

#104 - test_approx_eq fails for isolated molecules

Issue - State: closed - Opened by tjjarvinen 4 months ago

#103 - Docs: clarify ambiguity of dimension D

Pull Request - State: closed - Opened by cortner 4 months ago - 1 comment

#102 - Avoid use of getters with symbols

Issue - State: closed - Opened by cortner 5 months ago - 3 comments

#101 - WIP: Towards Type Stability

Pull Request - State: closed - Opened by cortner 5 months ago - 11 comments

#100 - Introduce `mass`

Issue - State: closed - Opened by cortner 5 months ago - 2 comments

#99 - Introduce Cell types

Issue - State: closed - Opened by cortner 5 months ago - 5 comments

#98 - Working Unitless

Issue - State: closed - Opened by cortner 5 months ago - 3 comments

#97 - Boundary Conditions

Issue - State: closed - Opened by cortner 5 months ago - 8 comments

#96 - Bump julia-actions/cache from 1 to 2

Pull Request - State: closed - Opened by dependabot[bot] 5 months ago
Labels: dependencies

#95 - subsystem function?

Issue - State: open - Opened by rkurchin 6 months ago

#94 - Bump julia-actions/setup-julia from 1 to 2

Pull Request - State: closed - Opened by dependabot[bot] 6 months ago
Labels: dependencies

#93 - Bump codecov/codecov-action from 3 to 4

Pull Request - State: closed - Opened by dependabot[bot] 8 months ago
Labels: dependencies

#92 - `visualize_ascii` on unit test case is broken

Issue - State: open - Opened by rkurchin 9 months ago - 2 comments
Labels: bug

#91 - Make some functions more AD friendly

Pull Request - State: open - Opened by DhairyaLGandhi 11 months ago - 10 comments

#90 - add bonds to AbstractSystem

Pull Request - State: open - Opened by ejmeitz 11 months ago - 1 comment

#88 - Clarify testing documentation

Pull Request - State: closed - Opened by mfherbst 12 months ago

#87 - Adding support for bonds

Issue - State: open - Opened by ejmeitz 12 months ago - 31 comments

#86 - WIP: Prototypes for Calculators

Pull Request - State: closed - Opened by cortner about 1 year ago - 10 comments

#85 - [WIP] Prototypes for Energy, Forces, Virials

Pull Request - State: closed - Opened by cortner about 1 year ago - 11 comments

#84 - Energies, Forces, Etc

Issue - State: closed - Opened by cortner about 1 year ago - 42 comments

#83 - Display is too rich as default

Issue - State: open - Opened by cortner about 1 year ago - 8 comments

#82 - Disable printing for cells with negative vectors

Pull Request - State: closed - Opened by mfherbst about 1 year ago

#81 - Bump actions/checkout from 3 to 4

Pull Request - State: closed - Opened by dependabot[bot] about 1 year ago
Labels: dependencies

#80 - add AutoBZCore to readme

Pull Request - State: closed - Opened by lxvm about 1 year ago - 1 comment

#79 - Fix system comparison edge case

Pull Request - State: closed - Opened by mfherbst about 1 year ago

#78 - Utility to access optional AtomsBase keys (e.g. charge)

Issue - State: open - Opened by ejmeitz about 1 year ago - 2 comments

#77 - Element symbol function

Pull Request - State: closed - Opened by mfherbst about 1 year ago

#76 - Improve chemical formula

Pull Request - State: closed - Opened by mfherbst about 1 year ago

#75 - ra

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

#74 - AtomView and system getindex

Issue - State: closed - Opened by ejmeitz over 1 year ago - 5 comments

#73 - Add :diagonal option to test_approx_equal

Pull Request - State: closed - Opened by ejmeitz over 1 year ago - 7 comments

#72 - Nicer error message for string-based element lookup

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

#71 - Element can't be found when using String for AtomID

Issue - State: closed - Opened by louisponet over 1 year ago - 4 comments

#70 - Add plain-text and html-style graphical representation of structures to AtomsBase

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

#69 - Add AtomsBaseTesting subpackage

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

#68 - Make AtomView rely on struct-of-array format

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

#67 - Slicing support

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

#66 - Rename getkey to get and fix it

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

#64 - add CITATION.cff file

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

#63 - Another `FastSystem` constructor

Pull Request - State: open - Opened by rkurchin over 1 year ago - 4 comments

#62 - Update github actions

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

#61 - Key-based property interface

Pull Request - State: closed - Opened by mfherbst almost 2 years ago

#60 - Atom constructor fix

Pull Request - State: closed - Opened by mfherbst almost 2 years ago

#59 - Convenient functions for extending / dropping dimensions

Issue - State: open - Opened by mfherbst almost 2 years ago

#58 - More detailed printing and extended docs

Pull Request - State: closed - Opened by mfherbst almost 2 years ago - 1 comment

#57 - FlexibleSystem is missing a propertynames implementation

Issue - State: open - Opened by mfherbst almost 2 years ago - 1 comment

#56 - Added routine `data(system)` to get arbitrary data of the system

Pull Request - State: closed - Opened by JanHab almost 2 years ago - 10 comments

#55 - added interface for data

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

#54 - New pull

Pull Request - State: closed - Opened by jamesthesnake about 2 years ago

#53 - Store arbitrary data in Flexible System

Pull Request - State: closed - Opened by JanHab about 2 years ago

#52 - Fix Atom() function call typo

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

#51 - `add_atom`/`remove_atom` functions, example with mutability?

Issue - State: open - Opened by rkurchin about 2 years ago - 2 comments

#50 - Library of examples

Issue - State: open - Opened by rkurchin about 2 years ago - 1 comment
Labels: documentation

#49 - Chemical Element

Issue - State: closed - Opened by cortner about 2 years ago - 12 comments

#48 - Visualizing molecules and simulations

Issue - State: open - Opened by chemicalfiend over 2 years ago - 4 comments

#47 - Fixed broken link in README

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

#46 - `show` for `FastSystem` and improved tests

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

#45 - add packages using AtomsBase

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

#44 - Generating bicrystals using CSL for bounding box

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

#43 - Supporting "arbitrary" properties

Issue - State: open - Opened by rkurchin over 2 years ago - 32 comments

#42 - Fix docs deployment

Pull Request - State: closed - Opened by jgreener64 over 2 years ago - 3 comments

#41 - Fix broken link to documentation

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

#40 - Interfacing extended XYZ readers and writers for AtomsBase

Issue - State: closed - Opened by jameskermode over 2 years ago - 12 comments

#39 - Basic printing for atomic structures

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

#38 - Fix StackOverFlowError when constructing from Vector{Any}

Pull Request - State: closed - Opened by mfherbst over 2 years ago - 1 comment
Labels: bug

#37 - Add documenter deployment

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

#36 - Initial version of docs from README

Pull Request - State: closed - Opened by rashidrafeek over 2 years ago - 5 comments

#35 - should there be a `distance` method?

Issue - State: open - Opened by rkurchin over 2 years ago - 2 comments
Labels: enhancement, question

#34 - Refactor species and atoms

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

#33 - Dynamic properties for `StaticAtom`

Issue - State: closed - Opened by mfherbst almost 3 years ago

#32 - remove Base.show dispatch

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

#31 - make sure AtomsBase plays nice with Crystalline.jl/Bravais.jl

Issue - State: open - Opened by rkurchin almost 3 years ago - 4 comments

#30 - TagBot trigger issue

Issue - State: closed - Opened by JuliaTagBot almost 3 years ago - 61 comments

#29 - Should slicing work? If so, what should it do?

Issue - State: closed - Opened by rkurchin almost 3 years ago - 3 comments
Labels: question

#28 - Should we add `mass` and `momentum` functions?

Issue - State: open - Opened by rkurchin almost 3 years ago - 1 comment
Labels: question

#27 - Improve convenience constructors for included implementations

Issue - State: open - Opened by rkurchin almost 3 years ago - 1 comment
Labels: enhancement

#26 - best names for `FastSystem` and `FlexibleSystem`?

Issue - State: open - Opened by rkurchin almost 3 years ago - 1 comment
Labels: question

#25 - What type parameters should `AbstractSystem` have?

Issue - State: closed - Opened by rkurchin almost 3 years ago - 11 comments
Labels: question

#24 - Support Cartesian indexing

Issue - State: open - Opened by rkurchin almost 3 years ago - 1 comment
Labels: enhancement

#23 - simplify types

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

#22 - add some more tests

Issue - State: closed - Opened by rkurchin almost 3 years ago

#21 - GitHub Actions for autobuild, TagBot and CompatHelper

Pull Request - State: closed - Opened by jgreener64 almost 3 years ago - 1 comment

#20 - add `_list` suffix to function names when applied to system

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

#19 - we should add docstrings

Issue - State: closed - Opened by rkurchin almost 3 years ago
Labels: documentation

#18 - `position` conflicts with `Base.position`

Issue - State: closed - Opened by rashidrafeek almost 3 years ago - 7 comments

#17 - What is the scope of this package?

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

#16 - Don't enforce Unitful coordinates

Pull Request - State: closed - Opened by rashidrafeek almost 3 years ago - 5 comments