fix: UT bug exposed by upgraded dpdata

[wanghan-iapcm]

Summary by CodeRabbit

• New Features

  • Updated data representation to enhance classification and processing of information.

• Bug Fixes

  • Improved data structure to ensure better interpretation and utilization in subsequent operations.

[coderabbitai]

Walkthrough

Walkthrough

The pull request introduces a modification in the type_map.raw file, where the character 'C' has been replaced with 'C H N'. This change indicates an update in the data representation or classification, which may affect how the data is processed or interpreted in the system.

Changes

File Path	Change Summary
tests/generator/out_data_post_fp_gaussian/...	Modified C to C H N

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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 ed76304 and 435c5e1.

Files selected for processing (1)

• tests/generator/out_data_post_fp_gaussian/orig/type_map.raw (1 hunks)

Files skipped from review due to trivial changes (1)

• tests/generator/out_data_post_fp_gaussian/orig/type_map.raw

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[wanghan-iapcm]

The dpgen type_map was set to ['C', 'H', 'N'], which was not consistent with the types in the reference data.

[codecov]

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 49.54%. Comparing base (ed76304) to head (435c5e1).
Report is 1 commits behind head on devel.

Additional details and impacted files

@@           Coverage Diff           @@
##            devel    #1636   +/-   ##
=======================================
  Coverage   49.54%   49.54%           
=======================================
  Files          83       83           
  Lines       14848    14848           
=======================================
  Hits         7357     7357           
  Misses       7491     7491           

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

[wanghan-iapcm]

given type.raw

0 1 1 1

type_map.raw

C H N

with dpdata v0.2.19 sys['atom_names'] == ["C", "H"]
with dpdata v0.2.20 sys['atom_names'] == ["C", "H", "N"]