The httk₂ tutorial, based on the original httk v1 presentation

The original httk v1 presentation introduced the toolkit through a sequence of short examples. This tutorial keeps the same order and translates each example to the current modular httk₂ APIs.

“Available” means the result has a current v2 route. “Partial” means useful lower-level pieces exist but the one-call v1 integration does not. “Gap” means there is no v2 replacement yet. Together, the gap pages form a concrete porting checklist.

Install the pieces used by the tutorial

The httk2 metapackage installs the core, I/O, atomistic, and workflow modules. Database examples additionally need httk-data’s SQL extra; ASE is used only for the two visualization/interchange steps.

python -m pip install httk2 "httk-data[db]" ase

Porting map

Step	v1 result	v2 status	Main v2 module
1	Load and inspect a structure	Available	httk-io + httk-atomistic
2	Build a structure in code	Available	httk-atomistic
3	Visualize a structure	Available through ASE; no built-in viewer	httk-atomistic
4	Convert to/from ASE	Available through structure/ASE views	httk-atomistic
5	Build general, orthogonal, and cubic supercells	Available	httk-atomistic
6	Store structure data in SQLite	Available through StructureRecord	httk-data
7	Search the local database	Available	httk-data
8	Prepare a VASP calculation	Partial: workdir preparation, no structure writer	httk-workflow
9	Generate a batch	Available as explicit job payloads	httk-workflow
10	Send and run remotely	Available through remote adapters	httk-workflow
11	Read results into the database	Available as explicit extraction + record storage	httk-workflow + httk-data
12	Draw a phase diagram	Available	httk-atomistic
13	Store custom data	Available with frozen dataclasses	httk-data
14	Publish a project centrally	Gap; signed local manifests are available	httk-workflow
15	Query OMDB directly	Gap; v2 currently provides OPTIMADE serving	httk-optimade

• 1. Load and inspect a structure
• 2. Build a structure in code
• 3. Visualize a structure
• 4. Build with ASE and convert to httk₂
• 5. Build supercells
• 6. Store data in SQLite
• 7. Search the local database
• 8. Prepare a VASP calculation
• 9. Generate a batch of jobs
• 10. Send and run a batch remotely
• 11. Read results into the database
• 12. Draw a phase diagram
• 13. Store custom data
• 14. Publish a project
• 15. Operate on Open Materials Database data