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Releases: JuliaMolSim/AtomsCalculatorsUtilities.jl

v0.1.7

20 Dec 18:21
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v0.1.7
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AtomsCalculatorsUtilities v0.1.7

Diff since v0.1.6

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tjjarvinen
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v0.1.6

20 Dec 17:23
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v0.1.6
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v0.1.6

AtomsCalculatorsUtilities v0.1.6

Diff since v0.1.5

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tjjarvinen
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v0.1.5

21 Oct 16:07
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v0.1.5
773f484
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v0.1.5

AtomsCalculatorsUtilities v0.1.5

Diff since v0.1.4

Merged pull requests:

  • update interface to ChunkSplitters 3.0 (#32) (@lmiq)

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lmiq
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v0.1.4

19 Sep 04:44
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v0.1.4
4d7fdc4
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v0.1.4

AtomsCalculatorsUtilities v0.1.4

Diff since v0.1.3

Merged pull requests:

  • Add i-PI server calculator and update i-PI driver to AB v0.4 (#31) (@tjjarvinen)

Contributors

tjjarvinen
Assets 2
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v0.1.3

13 Sep 20:07
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v0.1.3
d56e6b1
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v0.1.3

AtomsCalculatorsUtilities v0.1.3

Diff since v0.1.2

Merged pull requests:

  • Adds complete AtomsCalculators interface and adds simple pair potential (#30) (@tjjarvinen)

Contributors

tjjarvinen
Assets 2
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v0.1.2

03 Sep 17:48
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v0.1.2
dd390cf
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v0.1.2

AtomsCalculatorsUtilities v0.1.2

Diff since v0.1.1

Merged pull requests:

Closed issues:

  • Update to AtomsBase 0.4 (#25)

Contributors

cortner
Assets 2
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v0.1.1

28 Aug 00:20
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v0.1.1
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v0.1.1

AtomsCalculatorsUtilities v0.1.1

Diff since v0.1.0

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tjjarvinen
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v0.1.0

26 Aug 21:46
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v0.1.0
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v0.1.0

AtomsCalculatorsUtilities v0.1.0

Merged pull requests:

  • basic calculators (#1) (@tjjarvinen)
  • Bump julia-actions/setup-julia from 1 to 2 (#2) (@dependabot[bot])
  • Bump julia-actions/cache from 1 to 2 (#3) (@dependabot[bot])
  • Name change (#4) (@tjjarvinen)
  • Move calculators to a submodule and add zero virial calculator (#5) (@tjjarvinen)
  • Finite difference tests (#8) (@cortner)
  • i-PI driver implementation (#15) (@tjjarvinen)
  • Updates and fixes for calculators (#16) (@tjjarvinen)
  • Switch to AtomsCalculators v0.2.x (#18) (@cortner)
  • Update utility calculators to AtomsCalculators v0.2 (#21) (@tjjarvinen)
  • CompatHelper: add new compat entry for DiffResults at version 1, (keep existing compat) (#22) (@github-actions[bot])

Closed issues:

  • Discussion of ZeroVirialCalculator (#11)
  • Type instability in PairPotential Implementation (#12)
  • PairPotentials for Multiple Elements (#13)
  • Merge Simple and Parameterized PairPots (#14)

Contributors

cortner, dependabot, and tjjarvinen
Assets 2
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