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Releases: iRASPA/RASPA3

Release v3.0.1

23 Jan 10:48
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Bug Fixes

  • add libhdf5 to doxygen workflow (0497721)
  • conda-forge requirements (1aea65c)
  • corrects tag in doxygen workflow (09ad627)
  • examples/non-basic/7_mc_gibbs_co2 (57a8f30)
  • ignore interactions for undefined interactions (9dcfe7a)
  • missing comma (89d88c2)
  • remove temperature rescaling from hybridmc (1283ca4)
  • removes manual index duplicate in docs (02f6974)
  • spaces in workflow names (3a00744)

Features

  • added more pybindings (af58b6c)
  • conda preset (d8e9a67)
  • more python support (4997726)
  • publish on pypi (2f3a2d7)
  • reduced units (4911e9a)
  • reduced units examples (2a10253)
  • refactor integrators and implement hybrid MC (53e995c)
  • second and third VDW and Colulomb derivatives (6682f09)
  • tail-correction chemical potential and pressure (3d7abd1)

Release v3.0.0

16 Oct 05:16
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Bug Fixes

Features

  • transition state Monte Carlo (8a4759f)
  • update workflows for pr (+documentation and formatting) (3f85cec)

Performance Improvements

  • enable link-time optimization (e425c4c)