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fix(psi4): honor requested input method#1006

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njzjz merged 1 commit into
deepmodeling:masterfrom
rathodkunj2005:fix-psi4-input-method
Jul 2, 2026
Merged

fix(psi4): honor requested input method#1006
njzjz merged 1 commit into
deepmodeling:masterfrom
rathodkunj2005:fix-psi4-input-method

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@rathodkunj2005

@rathodkunj2005 rathodkunj2005 commented Jul 2, 2026 •
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Summary

  • Use the requested method argument when writing Psi4 gradient(...) calls instead of always writing WB97M-D3BJ.
  • Add a regression test for non-default Psi4 input methods.

Fixes #992.

Verification

  • python -m pytest test_psi4.py -q (from tests/): 17 passed in 0.24s
  • python -m ruff check dpdata/formats/psi4/input.py tests/test_psi4.py: All checks passed!
  • Direct smoke check: write_psi4_input(..., method="hf", basis="sto-3g") emits gradient("hf", return_wfn=True) and no WB97M-D3BJ.

Summary by CodeRabbit

  • Bug Fixes
    • PSI4 input generation now uses the method selected by the caller instead of always falling back to a default value.
    • Added coverage to confirm generated PSI4 input reflects the requested method and basis settings.

@dosubot dosubot Bot added size:XS This PR changes 0-9 lines, ignoring generated files. dpdata labels Jul 2, 2026
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Review Change Stack

No actionable comments were generated in the recent review. 🎉

ℹ️ Recent review info
⚙️ Run configuration

Configuration used: Organization UI

Review profile: CHILL

Plan: Pro

Run ID: e456f699-2ce4-4104-8e3a-d043ccede4dc

📥 Commits

Reviewing files that changed from the base of the PR and between 86c69ca and fd8e00d.

📒 Files selected for processing (2)
  • dpdata/formats/psi4/input.py
  • tests/test_psi4.py
📝 Walkthrough

Walkthrough

The Psi4 input template's gradient(...) call now uses the user-provided method placeholder instead of a hardcoded "WB97M-D3BJ" string. A new test was added to verify the generated input reflects the requested method rather than the default.

Changes

Psi4 Method Fix

Layer / File(s) Summary
Template fix and test verification
dpdata/formats/psi4/input.py, tests/test_psi4.py		 The gradient(...) call in the input template now uses the method placeholder instead of a hardcoded "WB97M-D3BJ" string; a new test confirms output contains the requested method's gradient call and excludes the default one.

Estimated code review effort: 1 (Trivial) | ~3 minutes

Related issues:

Suggested labels: bug, psi4

Suggested reviewers: njzjz

🐰 A hardcoded method, stuck like glue,
Now swapped for the one that you construe,
A gradient line, correctly penned,
With "hf" or "WB97" — you get to append!
Hopping onward, the tests confirm it's true.

🚥 Pre-merge checks | ✅ 5
✅ Passed checks (5 passed)
Check name Status Explanation
Description Check ✅ Passed Check skipped - CodeRabbit’s high-level summary is enabled.
Title check ✅ Passed The title clearly states the Psi4 input writer now honors the requested method.
Linked Issues check ✅ Passed The change matches issue #992 by replacing the hard-coded method and adding regression coverage.
Out of Scope Changes check ✅ Passed The PR stays focused on Psi4 input generation and its test coverage, with no obvious unrelated changes.
Docstring Coverage ✅ Passed No functions found in the changed files to evaluate docstring coverage. Skipping docstring coverage check.

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@codspeed-hq

codspeed-hq Bot commented Jul 2, 2026

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Merging this PR will not alter performance

⚠️ Unknown Walltime execution environment detected

Using the Walltime instrument on standard Hosted Runners will lead to inconsistent data.

For the most accurate results, we recommend using CodSpeed Macro Runners: bare-metal machines fine-tuned for performance measurement consistency.

✅ 2 untouched benchmarks

Comparing rathodkunj2005:fix-psi4-input-method (fd8e00d) with master (86c69ca)

Open in CodSpeed

@codecov

codecov Bot commented Jul 2, 2026

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Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 86.87%. Comparing base (86c69ca) to head (fd8e00d).

Additional details and impacted files 
@@           Coverage Diff           @@
##           master    #1006   +/-   ##
=======================================
  Coverage   86.87%   86.87%           
=======================================
  Files          89       89           
  Lines        8268     8268           
=======================================
  Hits         7183     7183           
  Misses       1085     1085

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njzjz
njzjz approved these changes Jul 2, 2026
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LGTM. Thanks!

@dosubot dosubot Bot added the lgtm This PR has been approved by a maintainer label Jul 2, 2026
@njzjz njzjz merged commit 5de0229 into deepmodeling:master Jul 2, 2026
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[Code scan] Psi4 input writer ignores the requested method

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