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Fluctuating charges MM

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@robertodr robertodr released this 30 Nov 20:26
· 10 commits to master since this release
v1.3.0
27fb35f

Added

  • An implementation of the fluctuating charge (FQ) molecular mechanics (MM) model.
  • A new API initialization function pcmsolver_new_read_host. This allows
    creating an uninitialized pcmsolver_context_t object: the initialization is
    deferred to a later point and orchestrated by the host program. The input
    options are then set via the other API functions:
    • pcmsolver_set_bool_option
    • pcmsolver_set_int_option
    • pcmsolver_set_double_option
    • pcmsolver_set_string_option
      A call to pcmsolver_refresh will trigger initialization of all internal
      objects managed through pcmsolver_context_t. Use this function when you want
      to manage input parsing on the host side, rather than use a dedicated input file
      for PCMSolver.
  • A pcmsolver_fill_pcminput function in the Fortran interface. This function
    simplifies the creation of the PCMInput object from Fortran.
  • A PCMSOLVER_WARNING macro to emit warning to users.

Changed

  • Use GitHub Actions instead of Travis for continuous integration.
  • Remove integration with Danger in CI.
  • A C++11-compliant compilers is required to compile the library.
  • The Fortran interface has been refactored to hide the transformation of
    strings from Fortran to C from the host program.
  • The check on the symmetric positive definiteness of the S matrix triggers a
    warning, not an error.
  • We switched back to using LU decomposition for CPCM.
  • For IEF, we switched to LU decomposition, instead of partially pivoted LU.
  • UFF radii are scaled by 1.1 by default.

Fixed

  • The printout of sphere centers and radii always uses Angstrom.