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# 1. Structure Viewer
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* **Release r3**
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- Implementing Symmetry
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- This especially requires back-end (python) -- front-end communication
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- Functionality: User specifies lattice vectors and space group; back-end provides Wyckoff positions. User occupies Wyckoff position; back-end generates group of symmetry-equivalent atoms.
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- This feature requires a flexible side panel
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* **Release r4**
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- Implementing surface generation
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### r5
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1) New work flow 'Calculate Bandstructure' (again the same steps as usual but now with the modification in 2)
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2) Add a new flag to control.in form: output with two check boxes: Bandstructure and DOS
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3) (me) integrate scripts for generating Bandstructure/DOS in input file at the backend
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4) allow for upload of all files from selected folder in output analyzer and send them to backend
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5) (me) integrate scripts for Bandstructure reading at the backend. Send the Jason files to the Frontend
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6) Plot Bandstructure and DOS at the frontend
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* **Quality, Documentation, Performance and Security stage**
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* **Not-yet-scheduled-but-must-have-StructureViewer-features**
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- Display non-periodic systems (atoms, molecules) (just allow to display structures w/o lattice vectors)
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- Rendering of iso-surfaces from Cube-files
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- Selecting group of atoms, allow collective actions (e.g. deleting, moving, splitting into separate structures)
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- Merging two (or multiple) structures to one structure
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- Split structure into multiple structures
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- Play Animation of a Trajectory (a trajectory is a series of geometry files)
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# 2. Controlin-Generator
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- Select numerical settings for FHI-aims calculation
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- Write to control.in file
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- Requires a new top-level UI:
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- [ ] Create geometry.in
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- [ ] Create control.in
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### Not-yet-scheduled-but-must-have-StructureViewer-features
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# 3. Workflow Manager
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- Rendering of iso-surfaces from Cube-files
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- Selecting group of atoms, allow collective actions (e.g. deleting, moving, splitting into separate structures)
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- Merging two (or multiple) structures to one structure
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- Split structure into multiple structures
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- Play Animation of a Trajectory (a trajectory is a series of geometry files)
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- Implementing Symmetry
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- Functionality: User specifies lattice vectors and space group; back-end provides Wyckoff positions. User occupies Wyckoff position; back-end generates group of symmetry-equivalent atoms.
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- Implementing surface generation
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# 4. Output-Parser and Analytics
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# Overall plan
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... | ... | |