TODO list

[YutackPark]

TODO list

----------- on 'refactor' branch && v0.10.0 --------------

• Hide type_map
• Hide toggle grad things
• Refactoring or from scratch: scripts/processing_dataset.py and train/dataset.py
• Implement universal keyword for chemical_species key
• Remove <cuda_runtime.h> from pair_e3gnn.cpp
• Refactoring sevenn_inference (I bet writing from scratch is better)
• Pass the pre-loaded model when initialising the calculator, rather than loading the model inside the calculator. #99, add model argument for calculator
• Support using OpenMPI to train model #92
• Remove deployed models in pretrained_potentials
• Merge above changes(v0.10.0) (don't forget Create a py.typed file #73)

------------ Urgent -----------------

• Notebook tutorial
• Modern test code + github actions
• documentation
• [WIP] Multimodal #71

----------- Future -------------

• on-the-fly graph build training routine # experimentally implemented in ase_db branch
• Accelerated training with graph padding and torch.compile
• Modal select inputs for LAMMPS
• tag-wise weights (from sturcture_list or more) and logging
• Remove redundant keys in dataload.py (node_features, pos, cell, cell_shift, num_atoms(?), per_atom_energy)

[thangckt]

I suggest refactor the code to process dataset. It is too complicate, hard to read, making somebody lazy to contribute

[thangckt]

hi @YutackPark
Are you consider to pure pyproject.toml ? I see many other project do not need setup.* files.
I also recommand to use ruff as both linter & formatter, it demonstrates better performance over other ones.

[YutackPark]

Hi @thangckt

Are you consider to pure pyproject.toml ? I see many other project do not need setup.* files.
Absolutely yes. But I left setup.py for editable mode when I first wrote project.toml. Because I wasn't able to install SevenNet with pip -e.

I also recommand to use ruff as both linter & formatter, it demonstrates better performance over other ones.
Thanks for the recommendation. Maybe I could migrate to ruff with #98, and before github actions.