Commit 6632ba9
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
- cli
- io/input
- docs/skills
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