Change LogΒΆ

26/02/2020

  • 0.2.5: Modify the function get_coordination_number.
  • 0.2.4: Split the original surfgen.py file into three python files: (1) core.py (2) math.py (3) util.py which represent the core module (most important functions), mathematical functions and utility functions, respectively.

25/02/2020

  • 0.2.0: Add functionality which can put multi-adsorption molecules on the surface. Reach a milestone.

23/02/2020

  • 0.1.8: Stable version.
  • 0.1.5: Found a mistake in the function find_connection_atoms. The range of bond length needs to be checked forehand.
  • 0.1.4: In this version we can adjust the orientation of the adsorbate, it will be very useful in creating surface slabs. Also we come up with a solution to assemble the location, norm vector and also the label of adsorption sites. It will make the reference much more convenient.

22/02/2020

  • 0.1.3: In this version we add the functionalities of manipulating adsorbed atoms. And also adjust the codes to make it looks prettier.

21/02/2020

  • 0.1.2: This version we change the parameter in slab_generator due to misread the documentation of pymatgen.

Some days ago

  • 0.1.1: Make some adjusts about the code. Create a Github repository. Start treating it professionally.
  • 0.1.0: The correct version of surfgen for finding all adsorption sites on pure metal surfaces
  • 0.0.1: The beginning of this project