bug: fix spin nlist in spin_model

[iProzd]

Summary by CodeRabbit

• New Features

  • Expanded backend support to include PyTorch and DP in the energy spin training documentation.
  • Updated spin settings for TensorFlow and PyTorch/DP in the energy spin training documentation.
  • Added new sections for loss functions and data preparation in the energy spin training documentation.

• Bug Fixes

  • Adjusted test conditions and initialization parameters in various model tests to align with updated functionalities.

• Tests

  • Increased selection values in permutation tests to enhance test coverage and reliability.

[coderabbitai]

Walkthrough

Walkthrough

The changes encompass enhancing the handling of atom neighbors in spin_model.py by introducing distinctions between real and spin atom neighbors. The test suite adjustments involve refining setup methods by adding and removing variable assignments to align with the updated model behaviors.

Changes

File Path	Change Summary
.../model/spin_model.py	Reorganized atom neighbor calculations; introduced self_real to differentiate real and spin neighbors; adjusted neighbor list concatenation.
.../tests/.../test_forward_lower.py	Updated setUp methods: removed self.type_split; added self.test_spin for specific test classes; modified parameters and conditions in test methods for spin model classes.
.../tests/.../test_permutation.py	Updated repinit_nsel from 30 to 100 and repformer_nsel from 20 to 40 in test_permutation.py.

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Recent Review Details

Configuration used: CodeRabbit UI
Review profile: CHILL

Commits

Files that changed from the base of the PR and between 8cdf464 and c91db52.

Files selected for processing (1)

• doc/model/train-energy-spin.md (3 hunks)

Additional Context Used

LanguageTool (3)

doc/model/train-energy-spin.md (3)

Near line 24: In this context, ‘type’ should agree in number with the noun after ‘of’.
Context: ...tion, which sets the magnetism for each type of atoms as described in the following sections....

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Near line 44: Possible missing article found.
Context: ...al_len>` specifies the distance between virtual atom and the belonging real atom. - {re...

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Near line 49: It seems that a comma is missing.
Context: ...pin implementation is more flexible and so far supports the following descriptors: - ...

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[iProzd]

@hztttt Please review this PR, which fixes the nlist bugs in DPA2. (It seems I can not explicitly assign you as a reviewer.)

[codecov]

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 82.25%. Comparing base (6f06adb) to head (c91db52).

Additional details and impacted files

@@           Coverage Diff           @@
##            devel    #3718   +/-   ##
=======================================
  Coverage   82.25%   82.25%           
=======================================
  Files         513      513           
  Lines       47653    47654    +1     
  Branches     2980     2980           
=======================================
+ Hits        39199    39200    +1     
  Misses       7543     7543           
  Partials      911      911           

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

[iProzd]

Two bugs:

1. need buffer region for spin nlist.
2. sel is too small for dpa2 with spin (rcut 6.0 with sel 30), where they may sometimes select different self images on the bondary with the same distances (which may cause the same g but different r during grrg update). When there's no spin, sel needed is half less that, so it was ok.

[coderabbitai]

Actionable comments posted: 3

Out of diff range and nitpick comments (1)

doc/model/train-energy-spin.md (1)

Line range hint 96-104: Replace hard tabs with spaces to maintain consistency with the project's coding standards.

-	"type":		        "ener_spin",
-	"start_pref_e":	    0.02,
-	"limit_pref_e":	    1,
-	"start_pref_fr":	1000,
-    "limit_pref_fr":	1.0,
-	"start_pref_fm":	10000,
-	"limit_pref_fm":	10.0,
-	"start_pref_v":	    0,
-	"limit_pref_v":	    0,
+    "type":             "ener_spin",
+    "start_pref_e":     0.02,
+    "limit_pref_e":     1,
+    "start_pref_fr":    1000,
+    "limit_pref_fr":    1.0,
+    "start_pref_fm":    10000,
+    "limit_pref_fm":    10.0,
+    "start_pref_v":     0,
+    "limit_pref_v":     0,

[iProzd]

c91db52 adds docs for spin in PyTroch/DP. But the data format (old/new) stills need a detail doc, i've opened a issue (#3760 ) about that. Need help from @hztttt . Maybe in a seperate PR.