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released this 10 Feb 16:04
· 73 commits to main since this release
0.3.0
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Version 0.3.0

  • Updated functions and added automatic routine for computing pKa

    • Added functional tests
    • Updated documentation

  • Properties class now accepts also levels of theory in string format and performs an early validation of the format

  • Added gibbs free energy parser to OrcaInput and XtbInput classes

  • Moved MPI_FLAGS to the config module as global variables

  • Various bugfixes and code uniformation

    • VMD based wrapper no longer strips characters at the beginning of filenames
    • Mulliken charges and spin populations are correctly parsed for coupled-cluster calculations
    • Removed forbidden characters to output files (e.g. partentheses and slash)

  • Refactoring of System:

    • The geometry of the molecule has been moved to a MolecularGeometry class that is now an attribute of the System class.
    • The properties are now organized in a Properties class holding the reference to the electronic and vibronic levels of theory.
    • Added option to save and load Sysyem data in .json data format.

  • Differentiated engines from wrappers

    • Engines: take as argument a System object and update its properties
    • Wrappers: general wrappers around a software

  • Implemented early version of dependency search/check for wrappers and engines

  • Implemented VMD based tools to render Fukui functions

  • Implemented new parser for orca + added Hirshfeld charges

  • Moved constants to a separate file

  • Removed MDTrajectory class and velocities (will be re-implemented with NAMD engine)

  • Added some unit and integration tests

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