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update test workflows
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‎python/pyabacus/CLAUDE.md‎

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@@ -27,16 +27,21 @@ python/pyabacus/
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├── src/
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│ ├── pyabacus/ # Python package
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│ │ ├── __init__.py # Main package init
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│ │ ├── constants.py # Unit conversion constants (single source of truth)
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│ │ ├── ase/ # ASE Calculator integration
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│ │ │ ├── __init__.py
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│ │ │ └── calculator.py # AbacusCalculator class
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│ │ ├── esolver/ # ESolver Python interface
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│ │ │ ├── __init__.py
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│ │ │ ├── callbacks.py # CallbackMixin for SCF event hooks
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│ │ │ ├── data_access.py # DataAccessMixin for charge, energy, etc.
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│ │ │ ├── data_types.py # Data containers (ForceData, StressData, etc.)
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│ │ │ └── workflow.py # LCAOWorkflow high-level interface
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│ │ │ ├── workflow.py # _BaseWorkflow + LCAOWorkflow
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│ │ │ └── pw_workflow.py # PWWorkflow for plane wave calculations
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│ │ ├── cell/ # Unit cell handling
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│ │ ├── driver/ # ABACUS driver interface
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│ │ ├── hsolver/ # Hamiltonian solver
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│ │ ├── prepare/ # Input preparation and conversion utilities
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│ │ └── io/ # Input/output utilities
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│ └── ModuleESolver/ # C++ pybind11 bindings (requires libabacus_core)
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│ ├── py_esolver_lcao.hpp # ESolver C++ header
@@ -184,7 +189,23 @@ void bind_new_accessor(py::module& m) {
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bind_new_accessor(m);
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```
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### 2. Data Types (`esolver/data_types.py`)
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### 2. Unit Conversion Constants (`constants.py`)
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All unit conversion constants are defined in a single module `pyabacus/constants.py`.
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Every other module imports from here -- never define constants locally.
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```python
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from pyabacus.constants import (
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RY_TO_EV, # 13.605698 (1 Ry = 13.605698 eV)
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BOHR_TO_ANG, # 0.529177249 (1 Bohr = 0.529177 Å)
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ANG_TO_BOHR, # 1 / BOHR_TO_ANG
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RY_BOHR_TO_EV_ANG, # ~25.7112 (Force: Ry/Bohr → eV/Å)
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KBAR_TO_EV_ANG3, # 1/1602.1766208 (Stress: kbar → eV/ų)
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ENERGY_FIELDS, # ['etot', 'eband', 'hartree_energy', ...]
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)
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```
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### 3. Data Types (`esolver/data_types.py`)
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Python dataclasses for structured data with unit conversion methods.
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@@ -197,19 +218,21 @@ Python dataclasses for structured data with unit conversion methods.
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- `DensityMatrixData` - DM(k), DM(R) matrices
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- `SCFResult` - SCF calculation results
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**Unit Conversion Constants:**
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```python
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RY_TO_EV = 13.605693122994 # 1 Ry = 13.6057 eV
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BOHR_TO_ANG = 0.529177249 # 1 Bohr = 0.529177 Å
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RY_BOHR_TO_EV_ANG = 25.7112 # Force: Ry/Bohr → eV/Å
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KBAR_TO_EV_ANG3 = 1/1602.1766208 # Stress: kbar → eV/ų
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```
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### 4. Workflow Classes (`esolver/workflow.py`, `esolver/pw_workflow.py`)
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### 3. LCAOWorkflow (`esolver/workflow.py`)
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The workflow layer is organized as:
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High-level Python interface for LCAO calculations with callback support.
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- **`_BaseWorkflow(CallbackMixin, DataAccessMixin)`** -- base class in `workflow.py`
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containing all shared methods: `run_scf_step`, `before_scf`, `after_scf`,
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`_collect_result`, `cal_force`, `cal_stress`, `update_positions`, `update_cell`,
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`get_positions`, `get_cell`, `cleanup`.
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- **`LCAOWorkflow(_BaseWorkflow)`** -- LCAO-specific `initialize()` and `run_scf()`.
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- **`PWWorkflow(_BaseWorkflow)`** -- PW-specific `initialize()`, `run_scf()` (Python-side
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SCF loop), plus PW-only `npwx` property and `get_npw()` method.
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**Key Methods:**
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When adding methods that apply to both LCAO and PW, add them to `_BaseWorkflow`.
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**Key Methods (inherited from `_BaseWorkflow`):**
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- `initialize()` - Initialize calculation
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- `run_scf()` - Run SCF with callbacks
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- `cal_force()` / `cal_stress()` - Calculate forces/stress
@@ -221,7 +244,7 @@ High-level Python interface for LCAO calculations with callback support.
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- `before_after_scf` - Before `after_scf()` (main breakpoint)
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- `after_scf` - After `after_scf()` call
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### 4. ASE Calculator (`ase/calculator.py`)
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### 5. ASE Calculator (`ase/calculator.py`)
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ASE-compatible Calculator using pyabacus ESolver directly.
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@@ -279,7 +302,8 @@ class NewData:
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- Header: `ModuleESolver/py_esolver_lcao.hpp`
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- Implementation: `ModuleESolver/py_esolver_lcao_impl.cpp` or `ModuleESolver/accessors/py_accessors_impl.cpp`
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4. **Add workflow methods** (`esolver/workflow.py`):
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4. **Add workflow methods** (in `esolver/workflow.py` `_BaseWorkflow` for shared,
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or in `LCAOWorkflow`/`PWWorkflow` for mode-specific):
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```python
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def new_method(self) -> NewData:
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accessor = self._esolver.get_new_data()
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### Adding Unit Conversion
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1. Define conversion constant in `data_types.py`:
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1. Define conversion constant in `constants.py`:
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```python
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NEW_UNIT_CONVERSION = 1.234 # old_unit → new_unit
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```
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2. Add conversion method to data class:
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2. Add conversion method to the relevant data class in `data_types.py`:
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```python
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from ..constants import NEW_UNIT_CONVERSION
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def to_new_units(self) -> np.ndarray:
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return self.data * NEW_UNIT_CONVERSION
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```
@@ -342,6 +368,7 @@ python -c "from pyabacus.esolver._esolver_pack import ESolverLCAO_gamma; print(d
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- **Memory management**: Use pybind11's return value policies correctly
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- **Thread safety**: ABACUS uses MPI; be careful with parallel access
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- **Unit consistency**: Always document units in docstrings
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- **Unit constants**: All conversion constants live in `constants.py` -- never duplicate them in other modules
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- **ESolver module dependency**: The ESolver module requires `libabacus_core.so`. Without it, the module is not built (no placeholder mode).
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## Resources

‎python/pyabacus/tests/ase-neb/FS_CONTCAR.txt‎

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