fix minor bug in indexing in dipole moment

[chrisiacovella]

Pull Request Summary

This fixes a bug in the center of mass calculation in the curation base class... it indexes into a the atomic numbers by "configuration" even though atomic numbers are not encoded with the first dimension as configuration number (i.e., the size [n_atoms, 1], not [n_configs, n_atoms, 1]. This seemed to elude the test which produced a very good estimate of the dipole moment (likely because the center of mass was already really close to zero).

Tests have been be revised to ensure this will not be an issue.

I'll note, this isn't used within training, only as a helper function for datasets.

Pull Request Checklist

• Issue(s) raised/addressed and linked
• Includes appropriate unit test(s)
• Appropriate docstring(s) added/updated
• Appropriate .rst doc file(s) added/updated
• PR is ready for review

[codecov-commenter]

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 90.86%. Comparing base (adf0b0e) to head (d9b92f9).

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[Copilot]

Pull Request Overview

This PR fixes a bug in the center of mass calculation within the dipole moment computation. The bug occurred when indexing atomic numbers by configuration number, even though atomic numbers have shape [n_atoms, 1] rather than [n_configs, n_atoms, 1].

• Fixed incorrect indexing in compute_dipole_moment method by removing configuration-based indexing for atomic numbers
• Added comprehensive input validation to _calc_center_of_mass method with proper shape checking
• Enhanced test coverage with additional test cases for center of mass calculation and dipole moment edge cases

Reviewed Changes

Copilot reviewed 3 out of 3 changed files in this pull request and generated 2 comments.

File	Description
test_curation_baseclass.py	Added new test function for center of mass calculation and expanded dipole moment tests
curation_baseclass.py	Fixed indexing bug and added input validation to center of mass calculation
docs_env.yaml	Commented out a git dependency (unrelated to main fix)

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