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

pyiron / pyiron_workflow_atomistics / 25889031828
90%

Build:
DEFAULT BRANCH: main
Ran 14 May 2026 10:24PM UTC
Jobs 1
Files 37
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

14 May 2026 10:21PM UTC coverage: 37.763% (-3.9%) from 41.69%
25889031828

push

github

web-flow
feat(phonons): phono3py-based lattice thermal conductivity workflow (v0.0.7) (#39)

* docs(design): phono3py thermal conductivity workflow spec

Design for `physics/phonons/` subpackage with a single user-facing macro
`calculate_phonon_thermal_conductivity` that reuses the existing Engine
Protocol to compute FC2 + FC3 force constants and lattice thermal
conductivity κ(T) via phono3py. Optional `[phonons]` install extra,
phono3py-native kwargs (no parallel sampler abstraction), forces-only
across node boundaries, three opt-in output tiers (mode-resolved,
harmonic side-products, raw handles). Defers BORN/NAC and dynaphopy
to v2 follow-ups.

Co-Authored-By: Claude Opus 4.7 (1M context) <noreply@anthropic.com>

* docs(plans): phono3py thermal conductivity implementation plan

16 bite-sized TDD tasks (test → impl → commit per task) that build the
physics/phonons/ subpackage end-to-end: optional install extra, lazy-
import shims, PhononOutput dataclass, FC2/FC3 displacement generation
and force-eval fan-out nodes, the synthesis node, the user-facing macro,
seed auto-resolution for random mode, the three opt-in output tiers
(mode_resolved, harmonic_observables, keep_handles), error guards, and
public re-exports.

Pairs with the design at
docs/design/specs/2026-05-13-phono3py-thermal-conductivity-design.md.

Co-Authored-By: Claude Opus 4.7 (1M context) <noreply@anthropic.com>

* build: add [phonons] optional install extra

Pulls in phonopy, phono3py, and symfc as opt-in deps for the upcoming
physics/phonons subpackage. Base install is unaffected.

Co-Authored-By: Claude Opus 4.7 (1M context) <noreply@anthropic.com>

* feat(phonons): PhononOutput dataclass

Mirrors the EngineOutput pattern: required fields up front, optional
fields default None, to_dict() round-trips. The three opt-in output
tiers (mode_resolved, harmonic_observables, keep_handles) are
documented but not yet populated — that lands with the synthesis node.

Co-Authored-By: Claude Opus 4.7 (1M c... (continued)

878 of 2325 relevant lines covered (37.76%)

0.38 hits per line

Jobs
ID Job ID Ran Files Coverage
1 25889031828.1 14 May 2026 10:24PM UTC 37
37.76
GitHub Action Run
Source Files on build 25889031828
  • Tree
  • List 37
  • Changed 0
  • Source Changed 0
  • Coverage Changed 0
Coverage ∆ File Lines Relevant Covered Missed Hits/Line
  • Back to Repo
  • Github Actions Build #25889031828
  • 1143539f on github
  • Prev Build on main (#25889013510)
  • Next Build on main (#25891960714)
  • 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