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Commits on Mar 27, 2025

• update Packmol_jll compat entry

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Commits on Mar 20, 2025

• update PDBTools compat entry

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Commits on Nov 18, 2024

• remove arch from CI setup

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Commits on Nov 12, 2024

• Merge branch 'release-0.1.11'

  lmiq

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  585d8bd

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• document "PACKMOL_GUI" option

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• set version to 0.1.11

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• if PACKMOL_GUI="false" does not load FileDialog

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Commits on Oct 14, 2024

• add some code comments

  lmiq

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  319157b

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• add reading tests

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  d7d2a2a

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• radius is half of tolerance

  lmiq

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  d341c95

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• move data structures to new file

  lmiq

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• read constraints and show update

  lmiq

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  2d59d93

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• move data structures to new file

  lmiq

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  1158cd0

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• adjust fixed molecule reading

  lmiq

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  9da7d2c

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• add methods that operate on MoleculePosition

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Commits on Oct 8, 2024

• some code adjusts

  lmiq

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  bcd4263

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• add nmols to PackmolSystem

  lmiq

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  357917b

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• fix type annotation

  lmiq

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  d68cfd5

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• code formatting

  lmiq

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  c338969

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• fix dmin reducer

  lmiq

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  5358cc1

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• add some comments

  lmiq

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  0e295f4

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• format code

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  1083d4f

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• move gradient to fg structure

  lmiq

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• add comment

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• add interatomic distance function and gradient file

  lmiq

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  5ed5184

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• rename rotation_angles to angles

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  bf646d4

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• add atom data and molecule position structures

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  0dd37f9

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• tried to simplify chain_rule! code

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  c89f796

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Commits on Oct 7, 2024

• read and place fixed molecules

  lmiq

  committed
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• transform reference coordinates upon reading

  lmiq

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  5b1fb58

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• add set_reference_coordinates! function

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  32c7b1d

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Commits on Sep 30, 2024

• small changes

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  93f1a35

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Commits on Sep 25, 2024

• Merge branch 'main' of https://github.com/m3g/Packmol.jl

  lmiq

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  a0f34e2

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• run CI on "pre" instead of nightly

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  1216d8e

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• run CI on "pre" instead of nightly

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