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@m3g m3g released this 01 Mar 14:23
· 63 commits to master since this release
  • Changed version file to 17.060
  • removed gmd, gss_maxmin, and gssfree, which not relevant anymore with the new gss
  • fixed calculation of phi_atom_contribution
  • added computation and printing of gss distributions and gss contributions per atom
  • several code cleanups and picks only bulk molecules for random distribution
  • moved printing of density averages
  • changed normalization at the end by 1/rho_bulk and computation of density_fix
  • fixed allocation of ysort in data_average
  • moved scaling by density fix to end
  • added skip in kb if random count is zero
  • new simplified normalization for gss
  • fixed bug in min/max setting in histogram
  • prints atom kbs in gss
  • simplification of some calculations in gss
  • improved Makefile
  • various changes in gmd and ahestetic fix in gss
  • fixes in gmd, perhaps done. needs testing
  • gmd compiles, to be tested
  • added gmd module (which will probably substitute gss later)