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Release v3.0.23

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@github-actions github-actions released this 29 Mar 12:39

Bug Fixes

  • add missing include (f580642)
  • error in probe parameters (28ce42f)
  • fix morse potential - read equilibrium distance, print to output, subtract one similar to raspa2 (d2c5335)
  • output to pdb (0ba95e9)
  • prevent bump_version.py to alter cmake version (1c7e09a)
  • printing of morse parameters (b3cfccd)
  • spacegroup reading klw zeolite (063f666)
  • unify library linking (22ba520)
  • use correct forcefield in reader (a1ba46d)
  • zn parameter set to dreiding (401af1f)

Features

  • add monte carlo psd gpu version (98a8cb0)
  • add n2 as probe parameters (c7d1588)
  • cli add nitrogen parameter zeolite (19f8eb5)
  • cli automatic force field detection (9590a18)
  • cli energy void-fraction (826c37f)
  • cli improvements (55c10c7)
  • cpu integration method (125010a)
  • cylinder and square external fields (96b0c3b)
  • improve monte carlo psd (90c3591)
  • improve monte carlo psd gpu version (b4f5c21)
  • input for external field channels (7d2f471)
  • surface area gpu monte carlo gpu method (ac2f3c8)
  • use import std (08ed431)