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Releases: JuliaMolSim/AtomsBase.jl

v0.4.2

20 Sep 07:57
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AtomsBase v0.4.2

Diff since v0.4.1

Merged pull requests:

Closed issues:

  • Register 0.4.1 (#116)
  • periodic_system tutorial is broken (#117)

v0.4.1

09 Sep 19:00
16c52c1
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AtomsBase v0.4.1

Diff since v0.4.0

A few minor bugfixes.

Merged pull requests:

Closed issues:

  • Interfacing extended XYZ readers and writers for AtomsBase (#40)
  • Chemical Element (#49)
  • Boundary Conditions (#97)
  • Introduce Cell types (#99)
  • Introduce mass (#100)
  • AbstractSystem not exported any more in v0.4 (#109)
  • atomic_number(::Int16) is undefined (#112)
  • Some ChemicalSpecies constructors create nneut=0 (#113)

v0.4.0

27 Aug 07:06
202ff91
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AtomsBase v0.4.0

Diff since v0.3.5

Merged pull requests:

Closed issues:

  • Energies, Forces, Etc (#84)
  • Working Unitless (#98)
  • Avoid use of getters with symbols (#102)
  • test_approx_eq fails for isolated molecules (#104)

v0.3.5

18 Sep 14:03
773fe63
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AtomsBase v0.3.5

Diff since v0.3.4

Merged pull requests:

Closed issues:

  • AtomView and system getindex (#74)

v0.3.4

05 Jun 17:17
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AtomsBase v0.3.4

Diff since v0.3.3

Closed issues:

  • Element can't be found when using String for AtomID (#71)

Merged pull requests:

  • Nicer error message for string-based element lookup (#72) (@mfherbst)
  • Add :diagonal option to test_approx_equal (#73) (@ejmeitz)

v0.3.3

08 Apr 20:45
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AtomsBase v0.3.3

Diff since v0.3.2

Merged pull requests:

  • Add AtomsBaseTesting subpackage (#69) (@mfherbst)
  • Add plain-text and html-style graphical representation of structures to AtomsBase (#70) (@mfherbst)

v0.3.2

25 Mar 21:31
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AtomsBase v0.3.2

Diff since v0.3.1

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v0.3.1

06 Feb 13:49
0927561
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AtomsBase v0.3.1

Diff since v0.3.0

Merged pull requests:

v0.3.0

19 Jan 20:00
c820c36
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AtomsBase v0.3.0

Diff since v0.2.5

Merged pull requests:

v0.2.5

03 Jan 13:13
8d23327
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AtomsBase v0.2.5

Diff since v0.2.1

Merged pull requests: