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Ran 16 May 2026 02:07AM UTC

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Committed 16 May 2026 01:58AM UTC coverage: 90.122% (+0.1%) from 89.994%

Job # 25949853691.1

Build Type

push

github

Committed by

web-flow

Commit Message

fix(free_energy): pack reads job.simfolder so the F(T) curve is captured (#49)

calphy's reversible-scaling sweep file (`temperature_sweep.dat`,
`pressure_sweep.dat`) lives inside calphy's job-folder
(e.g. `.../ts-lammps.data-solid-200-0/`), which is one level deeper
than the wrapper's parent simfolder created by _run_one. The packer
called `_load_rs_curve` against the wrong directory, silently failing
the FileNotFoundError fallback and leaving `temperature_array` /
`free_energy_array` as `None` even after a successful run.

`_run_one` now passes `getattr(job, "simfolder", simfolder)` to
`_pack_free_energy_output`. Verified end-to-end against an actual
calphy ts run on FCC Cu + GRACE-1L-OAM: temperature_array.shape
== (15001,), F(200K) = -4.138, F(1200K) = -4.835 eV/atom.

Adds a unit test that monkey-patches a stub `temperature_sweep.dat`
into a tmp_path-derived job-folder and confirms the packer reads it
into the dataclass.

Co-authored-by: Han Mai <ligerzerof@gmail.com>
Co-authored-by: Claude Opus 4.7 (1M context) <noreply@anthropic.com>

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