René's URL Explorer Experiment

{"@context":"https://schema.org","@type":"DiscussionForumPosting","headline":"feat: `get_density_from_cloud()` COD workflow","articleBody":"**Problem:**\nUser enters a chemical formula (e.g. SiO2, Nacl) and optionally a phase. The function returns the material density.\n\n**Proposed steps:**\n- [ ] 1. Initialize a structure object (e.g., ``ase.Atoms``?) using the given chemical formula and optional phase information.\n- [ ] 2. Implement a method (e.g., ``Atoms.hill_formula``) to compute the Hill notation for the chemical formula and attach it to the structure object.\n- [ ] 3. Retrive matching COD JSON files based on the Hill notation.\n- [ ] 4. Load the COD JSON files to the structure object, e.g. store it in ``Atoms.info[\"cod_entries\"]``.\n- [ ] 5. Extract and store properties like molar mass, lattice parameters, etc., so that we are ready for computing density.\n- [ ] 6. Compute density for each COD JSON file: ``density = (Z * molar_mass) / (volume_cm3 * AVOGADRO_NUMBER)``.\n- [ ] 7. Return the average density (per phase, if applicable)\n\n@sbillinge I edited the tasks based on our discussion today. Please take a look and let me know if everything looks good :) I might close some of the current PRs to keep the commiting history clean. Thanks!","author":{"url":"https://github.com/yucongalicechen","@type":"Person","name":"yucongalicechen"},"datePublished":"2025-04-18T19:50:45.000Z","interactionStatistic":{"@type":"InteractionCounter","interactionType":"https://schema.org/CommentAction","userInteractionCount":2},"url":"https://github.com/331/diffpy.utils/issues/331"}