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JuliaMolSim
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AtomsBase.jl
A Julian abstract interface for atomic structures.
https://juliamolsim.github.io/AtomsBase.jl/
MIT License
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Interface Update v0.4.x
#106
cortner
opened
1 day ago
9
Fix testing of isolated systems
#105
mfherbst
closed
6 days ago
0
test_approx_eq fails for isolated molecules
#104
tjjarvinen
closed
6 days ago
0
Docs: clarify ambiguity of dimension D
#103
cortner
closed
1 month ago
1
Avoid use of getters with symbols
#102
cortner
closed
1 day ago
3
WIP: Towards Type Stability
#101
cortner
opened
1 month ago
10
Introduce `mass`
#100
cortner
opened
1 month ago
2
Introduce Cell types
#99
cortner
opened
1 month ago
5
Working Unitless
#98
cortner
closed
1 month ago
3
Boundary Conditions
#97
cortner
opened
1 month ago
8
Bump julia-actions/cache from 1 to 2
#96
dependabot[bot]
closed
1 month ago
0
subsystem function?
#95
rkurchin
opened
2 months ago
0
Bump julia-actions/setup-julia from 1 to 2
#94
dependabot[bot]
closed
2 months ago
0
Bump codecov/codecov-action from 3 to 4
#93
dependabot[bot]
closed
4 months ago
0
`visualize_ascii` on unit test case is broken
#92
rkurchin
opened
5 months ago
2
Make some functions more AD friendly
#91
DhairyaLGandhi
opened
7 months ago
10
add bonds to AbstractSystem
#90
ejmeitz
opened
7 months ago
1
Consider extending `==` on `Atom`, `FlexibleSystem` with `StructEquality.jl`?
#89
singularitti
opened
8 months ago
11
Clarify testing documentation
#88
mfherbst
closed
9 months ago
0
Adding support for bonds
#87
ejmeitz
opened
9 months ago
31
WIP: Prototypes for Calculators
#86
cortner
closed
8 months ago
10
[WIP] Prototypes for Energy, Forces, Virials
#85
cortner
closed
9 months ago
11
Energies, Forces, Etc
#84
cortner
closed
1 month ago
42
Display is too rich as default
#83
cortner
opened
9 months ago
8
Disable printing for cells with negative vectors
#82
mfherbst
closed
9 months ago
0
Bump actions/checkout from 3 to 4
#81
dependabot[bot]
closed
9 months ago
0
add AutoBZCore to readme
#80
lxvm
closed
10 months ago
1
Fix system comparison edge case
#79
mfherbst
closed
10 months ago
0
Utility to access optional AtomsBase keys (e.g. charge)
#78
ejmeitz
opened
1 year ago
2
Element symbol function
#77
mfherbst
closed
10 months ago
0
Improve chemical formula
#76
mfherbst
closed
1 year ago
0
ra
#75
jamesthesnake
closed
1 year ago
0
AtomView and system getindex
#74
ejmeitz
closed
1 year ago
5
Add :diagonal option to test_approx_equal
#73
ejmeitz
closed
1 year ago
7
Nicer error message for string-based element lookup
#72
mfherbst
closed
1 year ago
2
Element can't be found when using String for AtomID
#71
louisponet
closed
1 year ago
4
Add plain-text and html-style graphical representation of structures to AtomsBase
#70
mfherbst
closed
1 year ago
1
Add AtomsBaseTesting subpackage
#69
mfherbst
closed
1 year ago
1
Make AtomView rely on struct-of-array format
#68
Liozou
closed
1 year ago
1
Slicing support
#67
rashidrafeek
closed
1 year ago
2
Rename getkey to get and fix it
#66
mfherbst
closed
1 year ago
0
Export optional system and atoms property keys and their units
#65
mfherbst
opened
1 year ago
0
add CITATION.cff file
#64
rkurchin
closed
1 year ago
2
Another `FastSystem` constructor
#63
rkurchin
opened
1 year ago
4
Update github actions
#62
mfherbst
closed
1 year ago
0
Key-based property interface
#61
mfherbst
closed
1 year ago
0
Atom constructor fix
#60
mfherbst
closed
1 year ago
0
Convenient functions for extending / dropping dimensions
#59
mfherbst
opened
1 year ago
0
More detailed printing and extended docs
#58
mfherbst
closed
1 year ago
1
FlexibleSystem is missing a propertynames implementation
#57
mfherbst
opened
1 year ago
1
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