Add Binary file support, update docker setup and small fixes#90
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RealUranar wants to merge 6 commits into
Open
Add Binary file support, update docker setup and small fixes#90RealUranar wants to merge 6 commits into
RealUranar wants to merge 6 commits into
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This pull request introduces several important improvements and updates to the SALTED project, focusing on enhanced binary model deployment, a more robust and portable Docker build for HPC environments, and some internal code cleanups and refactoring. The most significant changes are grouped below by theme.
1. Binary Model Deployment and Documentation
binary_models.md) for the new binary.saltedmodel format, including usage instructions, deployment, and detailed file structure/serialization scheme. This enables easier sharing and deployment of trained models.mkdocs.yaml) to include the new "Binary Deployment" and "Docker" sections, making these resources more discoverable.2. Dockerfile and HPC/Cluster Support
Dockerfileto improve build reproducibility and compatibility with HPC clusters: switched to Open MPI 4.1.8 with PMI2/Slurm support, ensured all dependencies are installed up front, and builtmpi4pyandh5pyagainst the correct MPI/HDF5 stack. This ensures the container works seamlessly with parallel workloads and Slurm clusters.docker.md) to provide a clearer, more robust workflow for building and deploying the container image on HPC clusters, including explicit instructions for using Podman and Apptainer with the correct image format.3. Codebase Refactoring and Cleanup
read_systemfunction insys_utils.pyto support reading embedded basis data from binary.saltedmodels, enabling more flexible and portable model loading.pyscf/dm2df.py, simplifying the data pipeline and storage requirements.sparsify_features.pyby deleting large temporary arrays to improve memory efficiency.These changes collectively improve the usability, portability, and maintainability of the SALTED codebase, especially for deployment on HPC systems and for sharing pretrained models.