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Addition of FHI-aims interface to CASM

Open janklinux opened this issue 6 years ago • 0 comments

Still needs functional testing which I am on right now, for now:

  1. The user HAS TO define the DFT code in the relax.json of other than vasp
  2. casm setup works for FHI-aims
  3. There has been some redefinition and reorganization of internals read / write of the settings i.e.
  4. Some streamlining of code could be done with respect to common routines and code-specific interfaces
  5. For FHI-aims there is new functionality in terms of surface definitions and relaxation settings that can fix specific parts of the slab
  6. I cleaned up the code to PEP8 in the files I made changes to
  7. I strongly recommend using at least PEP8 standards to maintain python code readability

janklinux avatar Jan 23 '19 11:01 janklinux