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Phase 13 — Ecosystem interoperability ​

Goal: xtalforge drops into the workflows people already have (ASE, pymatgen, phonopy, VASP, LAMMPS, Quantum ESPRESSO, OPTIMADE, the big databases) with lossless round trips. Being the market standard means being the easiest library to adopt next to the existing ones, not replacing them.

Release gate: v1.6.0.

Task 13.1 — Python object adapters ​

  • [ ] 13.1.1 ASE Description: Structure.from_ase(atoms) / to_ase() keeping cell, pbc, tags, charges, magnetic moments, constraints (as metadata) and the calculator results; an ASE Calculator wrapping the native UFF and the sci-form xTB methods. Optional dependency; golden round trips.
  • [ ] 13.1.2 pymatgen Description: from_pymatgen/to_pymatgen for Structure, Molecule and disordered sites (partial occupancy kept); SpacegroupAnalyzer parity checks in the e2e battery.
  • [ ] 13.1.3 phonopy and spglib-compatible outputs Description: to_phonopy_atoms, and a get_symmetry_dataset-shaped dict so spglib users can switch with one import.
  • [ ] 13.1.4 RDKit Description: molecule exchange (from_rdkit/to_rdkit) for the SMILES and fragment tools.

Task 13.2 — More file formats ​

  • [ ] 13.2.1 Quantum ESPRESSO pw.x input and output
  • [ ] 13.2.2 CASTEP .cell, FHI-aims geometry.in, CP2K, ABINIT, CRYSTAL
  • [ ] 13.2.3 mmCIF/PDBx reader and PDB reader (PDB is write-only today)
  • [ ] 13.2.4 OUTCAR/vasprun.xml (energies, forces, stress, trajectories)
  • [ ] 13.2.5 MOL2, SDF/MOL V2000/V3000
  • [ ] 13.2.6 extxyz with arbitrary per-atom and per-frame properties Description (13.2.x): readers and writers through the format registry, the corpus extended with one sample per format, round-trip tests and the loss-warning model (Task 3.1). Each format is one subtask commit series.

Task 13.3 — Remote data ​

  • [ ] 13.3.1 OPTIMADE client Description: query any OPTIMADE provider (filter string, pagination) and return Structures; behind the net feature (pure-Rust HTTP), fetch-based in WASM, CLI xtalforge fetch optimade ….
  • [ ] 13.3.2 COD and Materials Project fetchers Description: fetch cod 1000041, fetch mp mp-149 --api-key; cache under the model cache directory; license metadata attached to the structure.
  • [ ] 13.3.3 OPTIMADE export Description: serialize structures as OPTIMADE structures entries.

Task 13.4 — Plugins outside Rust ​

  • [ ] 13.4.1 Python plugins Description: register readers, writers, calculators and verbs from Python entry points (xtalforge.plugins), visible to the CLI and the agent.
  • [ ] 13.4.2 Plugin registry page in the docs and a template repository.

Task 13.5 — Surfaces and docs ​

  • [ ] 13.5.1 Migration guides "from ASE", "from pymatgen", "from spglib", each a side-by-side table; parity matrix and API pages.