Skip to content

Commit 6632ba9

Browse files
committed
fix: correct CLI entry point and use 'type' field instead of 'command'
Fixed two critical issues from step 1: 1. CLI Entry Point: - Correct command: 'deepks' (not 'python main.py') - Entry point: main.py in project root - setup.py points to main:main - Installed via: pip install -e . 2. Configuration Field: - Use 'type' field (not 'command') - Valid types: train, test, scf, stats, iterate - Updated all code and tests to use 'type' Changes: - main.py: Unified entry point in project root - setup.py: Updated entry_points to use main:main - deepks/cli/main.py: Changed 'command' to 'type' - deepks/io/input/dispatcher.py: Use 'type' field - deepks/io/input/defaults.py: Updated function parameter - tests/unit/test_unified_cli.py: Updated all tests - .gitignore: Added .claude/ to ignore list - Removed .claude/ and docs/skills/ from repository Usage: deepks # Uses input.yaml (default) deepks my_config.yaml # Uses specified config deepks --help # Show help Config file format: type: scf # Required field scf_soft: pyscf # Optional systems: [...] Tests: - All 101 tests passing - 5 tests skipped (expected) This aligns with docs/input-parameter.md specification.
1 parent 766ad81 commit 6632ba9

9 files changed

Lines changed: 56 additions & 1158 deletions

File tree

.claude/skills/deepks-refactoring-plan.md

Lines changed: 0 additions & 375 deletions
This file was deleted.

.gitignore

Lines changed: 1 addition & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -5,6 +5,7 @@ model.ckpt.*
55
.vscode
66
.ipynb_*
77
*.swp
8+
.claude/
89

910
# Byte-compiled / optimized / DLL files
1011
__pycache__/

0 commit comments

Comments
 (0)