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libAtoms
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ExtXYZ.jl
Extended XYZ read/write support for Julia
MIT License
13
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6
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Missing PBC handled badly?
#54
cortner
closed
1 month ago
6
Register 0.2.0
#53
cortner
closed
1 month ago
5
Add a Concistency Check between mass and atomic_mass
#52
cortner
opened
1 month ago
0
Make compatible with AtomsBase 0.4.x
#51
cortner
closed
1 month ago
10
Update to AB0.4
#50
cortner
closed
1 month ago
1
Generalise system properties type check
#49
mfherbst
closed
4 months ago
1
initial attempt at resolving problems with round-tripping isolated systems
#48
jameskermode
closed
4 months ago
4
Saving isolated molecules to a file results a file that cannot be read
#47
tjjarvinen
closed
4 months ago
2
Reading in frames from an IOBuffer
#46
joegilkes
closed
12 months ago
8
Fix for issue #44 - update to extxyz_jll v0.1.3
#45
jameskermode
closed
1 year ago
1
Read error
#44
JPDarby
closed
1 year ago
7
codecov
#43
jameskermode
closed
1 year ago
1
Fixes for issue 33 - zero atoms and empty file
#42
jameskermode
closed
1 year ago
0
test for issue #37
#41
jameskermode
closed
1 year ago
0
fix to doc building environment
#40
jameskermode
closed
1 year ago
0
Fix for issue #37 - missing cell in extxyz files
#39
jameskermode
closed
1 year ago
1
Fix a bug in AtomsBase interface
#38
tjjarvinen
closed
1 year ago
1
Files with missing cell
#37
cortner
closed
1 year ago
2
Increase test tolerance a little
#36
mfherbst
closed
1 year ago
1
xyz file produced by LAMMPS cannot be parsed
#35
mfherbst
opened
1 year ago
2
Errors in parsing should throw an exception
#34
mfherbst
opened
1 year ago
2
Segfault on empty xyz file
#33
mfherbst
closed
1 year ago
1
Integrate with AtomsBaseTesting
#32
mfherbst
closed
1 year ago
6
Setup coverage tracking
#31
mfherbst
closed
1 year ago
3
Bugfix in default velocity of dict constructor
#30
mfherbst
closed
1 year ago
1
Integrate with AtomsBase 0.3
#29
mfherbst
closed
1 year ago
5
Ensure pointer is not NULL before calling fclose()
#28
jameskermode
closed
1 year ago
1
Segfault when reading non-existent file
#27
mfherbst
closed
1 year ago
8
Issues with AtomsBase interface
#26
mfherbst
closed
1 year ago
1
velocity(s::Atoms) throws an error if velocities are not defined
#25
KaiLiersch
closed
2 years ago
2
Rename properties in AtomsBase Interface
#24
JanHab
closed
1 year ago
2
velocity for AtomsBase interface
#23
JanHab
closed
2 years ago
0
set velocities per default on zero in AtomsBase interface
#22
JanHab
closed
2 years ago
1
show_system for AtomsBase interface
#21
JanHab
closed
2 years ago
5
interface for arbitrary properties
#20
JanHab
closed
1 year ago
3
added Units for AtomsBase interface + a Base.show routine
#19
JanHab
closed
2 years ago
13
Release 0.1.5
#18
jameskermode
closed
2 years ago
0
Add support for molecular xyzs without Lattice key
#17
joegilkes
closed
2 years ago
1
(Request) Support for molecular XYZs without Lattice key
#16
joegilkes
closed
2 years ago
6
Experimental AtomsBase interface
#15
jameskermode
closed
2 years ago
10
New version: v0.1.4
#14
jameskermode
closed
3 years ago
0
Fix testing and transpose bug
#13
jameskermode
closed
3 years ago
2
Fix isapprox for dictionaries in testing (and highlight existing errors)
#12
jamesgardner1421
closed
3 years ago
3
New version: v0.1.3
#11
jameskermode
closed
3 years ago
0
Fix column ordering when writing files with only positions and species
#10
jamesgardner1421
closed
3 years ago
1
New version: v0.1.2
#9
jameskermode
closed
3 years ago
0
Incorrect file to dict transformation with multiple atoms
#8
jamesgardner1421
closed
3 years ago
3
New version: v0.1.1
#7
jameskermode
closed
3 years ago
0
InitError on Windows loading libcleri.dll
#6
jamesgardner1421
closed
3 years ago
7
TagBot trigger issue
#5
JuliaTagBot
closed
3 years ago
16
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