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Releases: m3g/packmol

17.184

03 Jul 19:28
@m3g m3g
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  • Changed version file to 17.184
  • added error message if atom selection contains no atoms

17.163

12 Jun 13:38
@m3g m3g
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  • Changed version file to 17.163
  • replaces all non-space empty characters by spaces before reading input file
  • added error message if number < 1

17.125

05 May 12:11
@m3g m3g
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  • Changed version file to 17.125
  • fixed initialization of size of random seeed
  • removed Makefile.default and adapted configure

17.099

09 Apr 17:45
@m3g m3g
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  • Updated version to 17.099
  • Fixed Makefile.default file to compile setijk

17.097

07 Apr 15:02
@m3g m3g
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  • Changed version file to 17.097
  • changed some details on movebad heuristic

17.096

06 Apr 22:56
@m3g m3g
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  • Changed version file to 17.096
  • Merge branch 'master' into boxlist
  • some small ahestetic changes
  • fixed bug fatom computation
  • restored --fast-math in Makefile
  • moved chkgrad in initial, and in this case do not avoi overlaps
  • fixed initialization of latomfirst
  • removed unnecessary data from resetboxes
  • skip reset boxes on initialization on computeg
  • merged makefile
  • added performance option to compilation
  • Merge modifications of packmol.f90 that improve printing
  • boxlist updated to current version

17.094

04 Apr 18:52
@m3g m3g
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  • Changed version file to 17.094
  • improved some printing details and improvement checkings
  • Set theme jekyll-theme-minimal
  • only userguide on docs
  • added full page
  • added userguide files
  • added docs folder

17.039

08 Feb 15:19
@m3g m3g
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  • Changed version file to 17.039
  • added chain option, tested

16.344

09 Dec 18:18
@m3g m3g
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  • fixed initialization of fixedatom when there are no fixed molecules
  • avoids computing function and gradient for two fixed molecules that overlap
  • safeguard for gpsupn = 0
  • changed blank to newpage in gitlog link
  • took back link to git log in blank page
  • link to git log in blank page
  • updated development flags in Makefile.default
  • improved makefile for gencan
  • improved output message when there are only fixed molecules.
  • substituted calls to charl to calls to strlength, which is better
  • Changed version file to 16.344
  • updated release.sh file

16.343

09 Dec 14:21
@m3g m3g
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First release tag in github