• Home
  • Features
  • Pricing
  • Docs
  • Announcements
  • Sign In

pyiron / pyiron_workflow_atomistics / 25970774373
90%

Build:
DEFAULT BRANCH: main
Ran 16 May 2026 07:35PM UTC
Jobs 1
Files 55
Run time 1min
Badge
Embed ▾
README BADGES
x

If you need to use a raster PNG badge, change the '.svg' to '.png' in the link

Markdown

Textile

RDoc

HTML

Rst

16 May 2026 07:25PM UTC coverage: 90.079%. Remained the same
25970774373

push

github

web-flow
docs(notebooks): wire EOS lattice opt → harmonic via pyiron_workflow.Workflow (#60)

Replaces the bare `harmonic_free_energy(...).run()` call with a single
`Workflow` graph that first runs `optimise_cubic_lattice_parameter`
and pipes its `equil_struct` output into `harmonic_free_energy`:

    wf = Workflow("free_energy_solid_step1")
    wf.opt = optimise_cubic_lattice_parameter(structure=initial, ...)
    wf.harmonic = harmonic_free_energy(
        structure=wf.opt.outputs.equil_struct,  # data-dependency wire
        ...
    )
    result = wf.run()

The setup cell now seeds an intentionally off-by-~0.5% initial guess
(a=3.6 Å), so the EOS scan has something visible to do. EMT-Cu falls
on a0 ≈ 3.5898 Å with B0 ≈ 134 GPa (within ~5% of experiment 140 GPa).

Downstream sections (QHA, dynaphopy, calphy) rebind `structure` to
`wf.opt.outputs.equil_struct.value` so the entire notebook now operates
on the relaxed cell, not the off-by-0.5% guess.

Note: `equil_struct` does not appear in `result` because pyiron_workflow
filters out node outputs that are consumed downstream; access via the
node handle (`wf.opt.outputs.equil_struct.value`) instead.

Calphy section gracefully skips in this commit because the local lmp
build was deleted. Rebuild `/home/liger/lammps/build-calphy/lmp` (see
[[calphy-grace-lammps-recipe]] in memory) to restore the 4th curve.

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

3305 of 3669 relevant lines covered (90.08%)

0.9 hits per line

Jobs
ID Job ID Ran Files Coverage
1 25970774373.1 16 May 2026 07:35PM UTC 55
90.08
GitHub Action Run
Source Files on build 25970774373
  • Tree
  • List 55
  • Changed 0
  • Source Changed 0
  • Coverage Changed 0
Coverage ∆ File Lines Relevant Covered Missed Hits/Line
  • Back to Repo
  • Github Actions Build #25970774373
  • 2ff2dce5 on github
  • Prev Build on main (#25966246404)
  • Next Build on main (#25971037844)
  • Delete
STATUS · Troubleshooting · Open an Issue · Sales · Support · CAREERS · ENTERPRISE · START FREE · SCHEDULE DEMO
ANNOUNCEMENTS · TWITTER · TOS & SLA · Supported CI Services · What's a CI service? · Automated Testing

© 2026 Coveralls, Inc