#########################################
# README for the export_eos_Ge.aiida file
#########################################

We provide an export_eos_Ge.aiida zip file which contains the export of the AiiDA database 
for all the Equation of State calculations. You can import all the nodes into your own 
AiiDA database (>v2.0) by typing:

```bash
verdi import export_eos_Ge.aiida -G eos_Ge
```

## Accessing the Data:

You will find a group containing all the PwBaseWorkChain nodes by typing:

```bash
verdi group list -A
```

Look for the group named: `eos_Ge` (or similar)

## Direct Access with plot_eos_aiida.py:

The easiest way to access and visualize the data is using the provided script:

```bash
python plot_eos_aiida.py
```

This script will:
1. Load the data from the AiiDA group using the QueryBuilder
2. Extract volumes and energies from all PwBaseWorkChain nodes
3. Fit the Birch-Murnaghan equation of state
4. Generate a publication-quality plot
5. Print detailed results including:
   - Equilibrium volume (V0)
   - Equilibrium energy (E0)
   - Bulk modulus (B)
   - Equilibrium out-of-plane lattice parameter (c)
   - c/a ratio

## Accessing Individual Calculations:

To explore a specific calculation in detail:

```python
from aiida import load_profile, orm

load_profile()

# Load a specific node by PK
node = orm.load_node(<PK>)

# Access inputs
structure = node.inputs.pw.structure
pseudos = node.inputs.pw.pseudos
parameters = node.inputs.pw.parameters.get_dict()

# Access outputs
output_params = node.outputs.output_parameters.get_dict()
output_structure = node.outputs.output_structure

# Check calculation status
print(f"State: {node.process_state}")
print(f"Exit status: {node.exit_status}")
```