openWFN 0.9.0
Release date: October 1, 2026. These historical notes describe 0.9.0. It added file-capability checks, more input formats, mixed-file workflow fixes and optional Experimental interfaces.
Install
The optional extras are separate. The base installation does not require IOData, cclib, or the MCP SDK. Install only the extras required by your workflow.
Support boundaries
| Workflow | Status and required data |
|---|---|
| Native FCHK CLI/API analysis | Existing interfaces retained; each analysis requires the corresponding source records. Numerical validation remains fixture-scoped. |
| Additional format ingestion | Stable fixture contract for the pinned 25-format inventory, using IOData 1.0.1 where required. Not a guarantee for every file variant. |
| Structure-only inputs | Partial summaries and supported structural operations; no invented orbitals, populations, or density. |
| Mixed-format batches | Capability-aware results and explicit unsupported/failed inputs. Format hints/maps may be needed for ambiguous files. |
QC output properties / read_output() |
Experimental source-reported extraction through cclib 1.8.1; missing properties remain null or empty. Not a full wavefunction or registered batch analysis. |
| Local MCP | Experimental stdio adapter using SDK 2.2.0. Inspection, registry analyses, and output properties only. Binary .chk inputs are rejected. |
| Periodic and integral-only inputs | Preserve supported components; general molecular electronic analyses are not promised for these inputs. |
| REST or remote MCP service | Not provided. No public upload or authentication service is included. |
See the format matrix, output properties, and MCP.
Python migration
load(path).data is now an OpenWFNData container. Scripts that accessed
low-level calculation fields directly should use .data.calculation and check
that it is not None. Prefer the high-level methods and file-specific
capability inspection for automation. Result schema 1.0 remains in use.
The new properties command reads QC logs independently of load(). A log may
report frontier energies or atomic charges without containing the coefficients,
basis, and density matrices needed to recompute those quantities.
Verification
The release preparation recorded 573 passing local tests and two skips. CI on the merged source passed Python 3.10–3.13 tests, macOS/Windows smoke checks, interoperability contracts, scientific validation, optional-interface tests, and wheel installation. Final metadata and distribution checks are required before publication.
Five water representations come from one originating calculation and test conversion consistency. Selected real ORCA, Q-Chem, and Gaussian outputs were compared with source values. Neither establishes universal molecule, method, or file-version coverage. Quantitative density work still requires grid convergence and inspection of conservation diagnostics.
Citation and provenance
The software citation identifies 0.9.0 and its release date. No paper, DOI, affiliation, or unverified authorship details are added. Preserve the exact software version, input checksum, source program, and numerical settings with each research result.