v0.2.0

ExtXYZ v0.2.0

Diff since v0.1.14

Merged pull requests:

• initial attempt at resolving problems with round-tripping isolated systems (#48) (@jameskermode)
• Generalise system properties type check (#49) (@mfherbst)
• Make compatible with AtomsBase 0.4.x (#51) (@cortner)

Closed issues:

• Files with missing cell (#37)
• Read error (#44)
• Reading in frames from an IOBuffer (#46)
• Saving isolated molecules to a file results a file that cannot be read (#47)
• Update to AB0.4 (#50)

v0.1.14

ExtXYZ v0.1.14

Diff since v0.1.13

Merged pull requests:

• fix to doc building environment (#40) (@jameskermode)
• test for issue #37 (#41) (@jameskermode)
• Fixes for issue 33 - zero atoms and empty file (#42) (@jameskermode)
• codecov (#43) (@jameskermode)
• Fix for issue #44 - update to extxyz_jll v0.1.3 (#45) (@jameskermode)

Closed issues:

• Setup coverage tracking (#31)
• Segfault on empty xyz file (#33)

v0.1.13

ExtXYZ v0.1.13

Diff since v0.1.12

Merged pull requests:

• Increase test tolerance a little (#36) (@mfherbst)
• Fix a bug in AtomsBase interface (#38) (@tjjarvinen)

v0.1.12

ExtXYZ v0.1.12

Diff since v0.1.11

Merged pull requests:

• Integrate with AtomsBaseTesting (#32) (@mfherbst)

v0.1.11

ExtXYZ v0.1.11

Diff since v0.1.10

Merged pull requests:

• Bugfix in default velocity of dict constructor (#30) (@mfherbst)

v0.1.10

ExtXYZ v0.1.10

Diff since v0.1.9

Closed issues:

• Issues with AtomsBase interface (#26)

Merged pull requests:

• Integrate with AtomsBase 0.3 (#29) (@mfherbst)

v0.1.9

ExtXYZ v0.1.9

Diff since v0.1.8

Closed issues:

• velocity for AtomsBase interface (#23)
• Segfault when reading non-existent file (#27)

Merged pull requests:

• Ensure pointer is not NULL before calling fclose() (#28) (@jameskermode)

v0.1.8

ExtXYZ v0.1.8

Diff since v0.1.7

Closed issues:

• show_system for AtomsBase interface (#21)
• set velocities per default on zero in AtomsBase interface (#22)

Merged pull requests:

• velocity(s::Atoms) throws an error if velocities are not defined (#25) (@KaiLiersch)

v0.1.7

ExtXYZ v0.1.7

Diff since v0.1.6

Merged pull requests:

• added Units for AtomsBase interface + a Base.show routine (#19) (@JanHab)

v0.1.6

ExtXYZ v0.1.6

Diff since v0.1.5

Merged pull requests:

• Experimental AtomsBase interface (#15) (@jameskermode)