Roadmap

[AdityaSavara]

Usability

• get kmcos view working with python3 (gtk and pyGobject
• update installation instructions (done for Ubuntu)
• add snapshots module
• made export & view easily accessible without the terminal command line.
• add the import export module to save and reload state (Savara module) - partly done
• Add random seed restart capability by Sutton. The function was named seed_PRNG and used sg.model.proclist.put_seed(prng_state) - partly done
• rename TOF to EF for event frequency. we might need totEF and siteEF to or similar to distinguish.
• rename "rate_constant" to "transition_rate" or similar during build files.
• Easy & Pretty Images and movies export. Both 2D and 3D. See examples of ASE 3D here: https://wiki.fysik.dtu.dk/ase/gallery/gallery.html
• Make user guide more strongly tied to examples. (merge in the workshop & other examples)
• Add CiteSoft functionality and add it to the banner https://github.com/kmcos/kmcos/pull/43/files
• Add Thermodynamic (and KMC) phase diagram creator
• Add Electrochemical Module
• Simple examples with different surface structures
• Import structures from DFT outputs (perhaps via catalysis-hub.org)
• Import structures from materials genome project
• Simpler integration to multiscale modeling https://simpeg.xyz/
• After a 'kmcos export' is executed, the last line to the terminal should be printing the name of the directory the compiled model was exported to.
• create a command that would print save lots of parameters, rate constants, etc to file along with configuration dumps. Maybe modify print_state_summary which exists in init.py, along with print_procstat. While parameters of interest are in the TOFS and coverages file, it’s not unusual to need to inspect various things during the simulation to make sure things are behaving as expected.

Development &, Performance

• Simplify Developer Guidelines
• More info for developers about backend
• Convert to Python 3
• Unit Testing of Feature Outputs - partially done
• Evaluate existing forks for integration
• BEP at frontend (Savara coordinate module)
• Cluster Expansions in otf back-end.
• BEP at backend
• SQERTSS algorithm
• temporal acceleration algorithm (Mie Andersen's implementation of Neurock scaling algorithm)
• FTPj steady state detection
• ppSSD (related to steady state detection)
• Build tools for tight integration into multiscale modeling. E.g., https://pubs.acs.org/doi/abs/10.1021/acscatal.8b00713 http://web.mit.edu/braatzgroup/Roder_JElectrochemSoc_2017.pdf
• spatial parallelization
• consider using property wrappers
• consider using memcaching https://realpython.com/python-memcache-efficient-caching/

Integration With Other Codes

• Import structures from DFT outputs
• Import BEP parameters from catapp datastructures.
• Simpler integration to multiscale modeling. Open Foam, https://simpeg.xyz/, etc.
• With other KMC codes? https://www.unamur.be/sciences/physique/ur/larn/logiciels/nascam/NASCAM-Homepage and https://gitlab.osti.gov/giridharnandipati/ksome

Repository Migration

• Code
• Read the docs
• Travis CI etc.
• Github Issues Cards