Skip to content

Install SG15 as a family that recommends no cutoffs - #136

Merged
elinsc-bot merged 2 commits into
mainfrom
sg15-plain-family
Aug 7, 2026
Merged

Install SG15 as a family that recommends no cutoffs#136
elinsc-bot merged 2 commits into
mainfrom
sg15-plain-family

Conversation

@elinsc-bot

@elinsc-bot elinsc-bot commented Aug 7, 2026

Copy link
Copy Markdown
Collaborator

Closes #135. Depends on #127.

Problem

koopmans installed SG15 as a family whose class carries recommended cutoffs, keyed by stringency. SG15 publishes none, so the family defined none, and asking it for them raised:

ValueError: failed to obtain recommended cutoffs for pseudo family
            `CutoffsPseudoPotentialFamily<SG15/1.2/PBE/SR>`: no default
            stringency has been defined.

The class asserted a capability the archive can never fill. Reproduced against main with a synthetic archive: a fresh install of either the scalar- or fully-relativistic variant comes out with no stringency at all.

Changes

  • Install SG15 as a plain PseudoPotentialFamily — what SG15 is, and what aiida-pseudo install family produces by default. The cutoffs come from the input file.

Testing

  • The installer runs for real against a synthetic archive served through a patched urlopen, with the pinned checksum swapped for that archive's own, so no test reaches the network. The archive carries 1.0 and fully relativistic members too, so the version and variant selection is tested rather than assumed.
  • Reverting the installer fails the class assertion. The selection test passes either way — it pins the regex, it does not evidence this change.
  • Depends on Take the cutoffs from the input when the pseudo family has none #127, which brings both halves this needs: the ecutrho = 4 x ecutwfc derivation, and the aiida-quantumespresso patched clone that lets a family recommending no cutoffs build at all.

@read-the-docs-community

read-the-docs-community Bot commented Aug 7, 2026

Copy link
Copy Markdown

Documentation build overview

📚 koopmans-dev | 🛠️ Build #33963510 | 📁 Comparing 7ce1a05 against latest (e296e00)

  🔍 Preview build  

3 files changed
± input_schema.html
± _modules/koopmans/input_file.html
± _modules/koopmans/input_file/pw.html

@codecov

codecov Bot commented Aug 7, 2026

Copy link
Copy Markdown

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 81.87%. Comparing base (bbda444) to head (7ce1a05).
⚠️ Report is 1 commits behind head on main.

Additional details and impacted files
@@            Coverage Diff             @@
##             main     #136      +/-   ##
==========================================
+ Coverage   81.81%   81.87%   +0.05%     
==========================================
  Files          44       44              
  Lines        3464     3464              
  Branches      543      543              
==========================================
+ Hits         2834     2836       +2     
+ Misses        494      493       -1     
+ Partials      136      135       -1     

☔ View full report in Codecov by Harness.
📢 Have feedback on the report? Share it here.

🚀 New features to boost your workflow:
  • ❄️ Test Analytics: Detect flaky tests, report on failures, and find test suite problems.

A fresh SG15 install produced a family whose class carries cutoff
stringencies while defining none, so asking it for recommended cutoffs
raised "no default stringency has been defined".

- Build the family as a plain `PseudoPotentialFamily` rather than one
  that promises cutoff stringencies SG15 does not publish.
- Drive the installer in tests from a synthetic archive served through a
  patched `urlopen`, so no test reaches the network.

Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
@elinsc-bot
elinsc-bot marked this pull request as ready for review August 7, 2026 16:41
# Conflicts:
#	src/koopmans/aiida/setup/pseudos.py
@elinsc-bot
elinsc-bot merged commit b635ce2 into main Aug 7, 2026
14 checks passed
@elinsc-bot
elinsc-bot deleted the sg15-plain-family branch August 7, 2026 16:51
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

SG15 installs as a cutoffs family that can never have cutoffs

2 participants