1"""
 2# API interfaces for *ab-initio* codes
 3
 4This module contains interfaces for several *ab-initio* calculation softwares.
 5These interfaces can be easily expanded with the `aton.txt` module.
 6
 7
 8# Index
 9
10| | |  
11| --- | --- |  
12| `aton.api.pwx`     | Interface for [Quantum ESPRESSO](https://www.quantum-espresso.org/)'s [pw.x](https://www.quantum-espresso.org/Doc/INPUT_PW.html) module |  
13| `aton.api.phonopy` | Interface for [Phonopy](https://phonopy.github.io/phonopy/) calculations |  
14| `aton.api.castep`  | Interface for [CASTEP](https://castep-docs.github.io/castep-docs/) calculations |  
15| `aton.api.slurm`   | Batch jobs via [Slurm](https://slurm.schedmd.com/) |
16
17
18# Examples
19
20## Quantum ESPRESSO
21
22To read the output from a Quantum ESPRESSO pw.x calculation,  
23```python
24from aton.api import pwx
25# Read to a dictionary
26calculation = pwx.read_out('relax.out')
27calculation.keys()  # See the available values
28# Final energy from the calculation
29energy = calculation['Energy']
30```
31
32To modify values from an input file,  
33```python
34from aton.api import pwx
35# Add a hydrogen atom to a specific position
36pwx.add_atom('relax.in', 'H  0.10  0.20  0.30')
37# Set the input ecutwfc value
38pwx.set_value('relax.in', 'ecutwfc', 60.0)
39```
40
41Check the full `aton.api.pwx` API reference for more details.
42
43
44## Phonopy
45
46To perform a phonon calculation from a relaxed structure via Quantum ESPRESSO,  
47```python
48from aton import api
49# Create the supercell inputs
50api.phonopy.make_supercells(dimension='2 2 2')
51# Sbatch to a cluster
52api.slurm.sbatch('supercell-', 'template.slurm')
53```
54
55Check the full `aton.api.phonopy` API reference for more details.
56
57
58## CASTEP
59
60To read output values from a CASTEP calculation,  
61```python
62from aton.api import castep
63# Read the output
64output = castep.read_castep('calculation.castep')
65# Get the final energy
66energy = output['Energy']
67```
68
69Check the full `aton.api.castep` API reference for more details.
70
71"""
72
73
74from . import pwx
75from . import phonopy
76from . import castep
77from . import slurm