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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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Bump codecov/codecov-action from 4 to 5
#131
dependabot[bot]
closed
9 hours ago
0
Chemspecies update
#130
tjjarvinen
opened
2 weeks ago
6
Fix AtomsBaseTesting.test_approx_eq issue
#129
mfherbst
closed
2 weeks ago
0
AtomsBaseTesting.test_approx_eq behaviour for identical systems with different units
#128
Alexsp32
closed
2 weeks ago
1
Rename bounding_box to cell_vectors consistently
#127
mfherbst
opened
3 weeks ago
13
Include some special casing for chemical species
#126
mfherbst
closed
9 hours ago
8
Do we actually need the `AbstractSystem` type?
#125
rkurchin
opened
3 weeks ago
3
add `positions_relative` or similar?
#124
rkurchin
opened
3 weeks ago
8
canonical implementation
#123
rkurchin
opened
3 weeks ago
5
Introduce preference for automatic ascii visualization of system
#122
mfherbst
opened
3 weeks ago
7
Extend AtomsBaseTesting and AtomsBase test routines
#121
mfherbst
closed
3 weeks ago
0
`Atom` namespace clash with Molly
#120
rkurchin
opened
1 month ago
1
Co/fix117
#119
cortner
closed
2 months ago
0
Fix #117
#118
cortner
closed
2 months ago
3
`periodic_system` tutorial is broken
#117
lxvm
closed
2 months ago
1
Register 0.4.1
#116
cortner
closed
2 months ago
2
Revisit ChemicalSpecies
#115
cortner
opened
2 months ago
4
Several Minor Bugfixes
#114
cortner
closed
2 months ago
11
Some ChemicalSpecies constructors create nneut=0
#113
cortner
closed
2 months ago
1
atomic_number(::Int16) is undefined
#112
cortner
closed
2 months ago
1
FlexibleSystem should deprecate `:atomic_mass`
#111
cortner
opened
2 months ago
0
Should atomic_symbol return `Symbol` or `ChemicalSpecies` ?
#110
cortner
opened
2 months ago
2
AbstractSystem not exported any more in v0.4
#109
mfherbst
closed
2 months ago
9
Ascii and visualisation
#108
mfherbst
opened
2 months ago
1
Interface and Docs Updates for v0.4.x
#107
cortner
closed
2 months ago
22
Interface Update v0.4.x
#106
cortner
closed
2 months ago
40
Fix testing of isolated systems
#105
mfherbst
closed
4 months ago
0
test_approx_eq fails for isolated molecules
#104
tjjarvinen
closed
4 months ago
0
Docs: clarify ambiguity of dimension D
#103
cortner
closed
6 months ago
1
Avoid use of getters with symbols
#102
cortner
closed
4 months ago
3
WIP: Towards Type Stability
#101
cortner
closed
3 months ago
11
Introduce `mass`
#100
cortner
closed
2 months ago
2
Introduce Cell types
#99
cortner
closed
2 months ago
5
Working Unitless
#98
cortner
closed
6 months ago
3
Boundary Conditions
#97
cortner
closed
2 months ago
8
Bump julia-actions/cache from 1 to 2
#96
dependabot[bot]
closed
6 months ago
0
subsystem function?
#95
rkurchin
opened
7 months ago
0
Bump julia-actions/setup-julia from 1 to 2
#94
dependabot[bot]
closed
7 months ago
0
Bump codecov/codecov-action from 3 to 4
#93
dependabot[bot]
closed
9 months ago
0
`visualize_ascii` on unit test case is broken
#92
rkurchin
opened
10 months ago
2
Make some functions more AD friendly
#91
DhairyaLGandhi
opened
12 months ago
11
add bonds to AbstractSystem
#90
ejmeitz
opened
1 year ago
1
Consider extending `==` on `Atom`, `FlexibleSystem` with `StructEquality.jl`?
#89
singularitti
opened
1 year ago
11
Clarify testing documentation
#88
mfherbst
closed
1 year ago
0
Adding support for bonds
#87
ejmeitz
opened
1 year ago
31
WIP: Prototypes for Calculators
#86
cortner
closed
1 year ago
10
[WIP] Prototypes for Energy, Forces, Virials
#85
cortner
closed
1 year ago
11
Energies, Forces, Etc
#84
cortner
closed
6 months ago
42
Display is too rich as default
#83
cortner
opened
1 year ago
8
Disable printing for cells with negative vectors
#82
mfherbst
closed
1 year ago
0
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