Orchestrator Version 0.6 Release Notes - 2025-10-09
Overview
This release introduces a range of new features, integrations, bug fixes, and
usability improvements.
New Features and Capabilities
| Module |
Addition Summary |
| Augmentor |
More flexibility for specifying extraction environment of subcells, ability to delete close contacts on edge of box with min_dist_delete. |
| ChIMES Potential |
New Potential module for supporting ChIMES potentials, including integration with KIM API. |
| ChIMES Trainer |
New Trainer module for supporting training of ChIMES potentials. |
| Colabfit Storage |
Enhanced query capabilities via the colabfit CLI, enabling more robust and flexible data retrieval and search. |
| KIMRun TargetProperty |
Added Podman container support for improved portability on different HPC systems. Generalized setup with improved documentation. |
| QUESTS Descriptors |
Multi-element descriptor support added to QUESTS module. |
| Utility |
Added utility function for parsing external output data from QE or VASP calculations into Orchestrator format. |
| VASP Oracle |
Added non-AiiDA VASP Oracle using pymatgen for parsing. |
Code Updates
| Module |
Change Summary |
| KliFF Trainers |
Updated for improved integration with kimkit. |
| Local Workflow |
Local workflow now supports parallel execution if tasks set in job_details (no default parallelism). |
| Oracle |
Metadata tracking infrastructure extended to additional oracle modules. |
| Oracle/Storage |
Check for calculation settings consistency in a dataset no longer compares exact magmom array for magnetic order. Will check for uniform setting. |
| Potential |
If a user wants to upversion a potential they do not own, a fork is now made instead of returning an error. |
| Potential |
Default kim_api string now set at init. |
| Potential |
Default KIM API install locality changed to user, rather than environment, to avoid unnessecary conflicts. |
| Potential |
Remove kim_item_type argument from Potential functions to simplify API and reduce mismatches with settings at init. |
| SNAP Potential |
Updates to output file formatting to remove unsupported keywords in stable version 000 portable model driver. |
| Test |
Reorder unit tests for the Potential and Trainer modules for improved organization. |
| Workflow |
Add QOS option to Workflow module arguments. |
Bug Fixes
| Issue |
Resolution |
| Potential version incrementing |
Incrementing version numbers from upversioning or forking now correctly propagates and returns the kim_id attribute. |
| Potential KIM API uninstall logic |
Fixed bug where supplying a potential ID would result in not uninstalling with the uninstall_potential_from_kim_api() function. |
| Potential kimkit saving names |
Temporary tar file generated for kimkit save reflects potential name (KIM ID) instead of random string. |
| SNAP and Tersoff example notebooks |
Function calls updated for compatibility with latest modules. |
| SNAP Potential file accounting |
SNAP file ordering for simulator and portable models fixed. |
| Storage metadata checking logic |
Fixed energy/force/stress keys that were checked in order to store Oracle metadata in database. |
Known Issues
- VASPOracle missing unit test
- Augmentor functions missing unit tests
- Partial KIM integration support (kimkit, KIM API) for KliffBPPotential
