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TODO
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TODO
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All
P Comment functions with python headers
- Convergence criteria with gradient instead of distance
- Exact tmat volume correspondance
- p2ptrans + pathfinder: allways find an answer (could include exact tmat)
- Cleanup tolerances
- Create test suite, jarvis
- Implement GPU-Acceleration
- Reduce exploration space with symmetry
3D
X Simplify / Classify stdout in 3D code
X Streamline usgae as a python module
X Section functions in p2ptrans.py (create multiple python files)
- Clean useful program such as p2pcheck so that they can be used as easily as p2ptrans.py
X pip install as a python module
X Install as a command line function
- Create a pylada-minimal that does not require full pylada install
2D
X Section functions in p2ptrans.py as in python3D code
X Merge 2D with 3D suh that there is p2pint.py (interfaces, 2D) and p2ptrans.py (transformation, 3D)
The two programs should be using some of the same functions
X Modify setup.py accordingly
X Makes sure names are not changed when using supercell
X Remove duplicates in reconstructures as they are added
X Better folder management
- Automatic symmetry detection
DOCS
P Update instructions as code is evolving