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packmol changelog

Version 21.2.2-DEV

  • INFO Add changelog verification CI run.

Version 21.2.1

  • INFO Avoid looping above maxkeywords in input file reading of radii.

Version 21.2.0

  • ENHANCEMENT: Add ignore_conect and non_standard_conect options. The first will just make packmol ignore all CONECT lines. The second will use a non-standard reading of the lines, in which the atom indices are expected to be separated by spaces. The default is ignore_conect = .false. and non_standard_conect = .false., such that the CONECT lines are not ignored and the standard PDB format is expected.
  • INFO add test to pipy distribution.

Version 21.1.4

  • INFO add test to pipy distribution.

Version 21.1.2

  • INFO add pip install packmol installation option.
  • INFO The release.sh script was renamed to update_version.sh and just updates version numbers in the files, without tagging a release.

Version 21.1.1

  • INFO Update minimum CMake compatibility to 3.5.0.
  • INFO Add a remark to what is written as CRYST1 information when no-PBCs are used. Suggest using PBCs Fixes 103. Update the documentation accordingly.

Version 21.1.0

  • FEATURE Support CLI input and output file specifications (i. e. -i input.inp -o output.pdb) (PR).

Version 21.0.4