# {py:mod}`airsspy.restools`

```{py:module} airsspy.restools
```

```{autodoc2-docstring} airsspy.restools
:allowtitles:
```

## Module Contents

### Classes

````{list-table}
:class: autosummary longtable
:align: left

* - {py:obj}`RESFile <airsspy.restools.RESFile>`
  - ```{autodoc2-docstring} airsspy.restools.RESFile
    :summary:
    ```
````

### Functions

````{list-table}
:class: autosummary longtable
:align: left

* - {py:obj}`extract_res <airsspy.restools.extract_res>`
  - ```{autodoc2-docstring} airsspy.restools.extract_res
    :summary:
    ```
* - {py:obj}`save_airss_res <airsspy.restools.save_airss_res>`
  - ```{autodoc2-docstring} airsspy.restools.save_airss_res
    :summary:
    ```
* - {py:obj}`parse_titl <airsspy.restools.parse_titl>`
  - ```{autodoc2-docstring} airsspy.restools.parse_titl
    :summary:
    ```
* - {py:obj}`read_res_atoms <airsspy.restools.read_res_atoms>`
  - ```{autodoc2-docstring} airsspy.restools.read_res_atoms
    :summary:
    ```
* - {py:obj}`read_res_pmg <airsspy.restools.read_res_pmg>`
  - ```{autodoc2-docstring} airsspy.restools.read_res_pmg
    :summary:
    ```
* - {py:obj}`get_spacegroup_atoms <airsspy.restools.get_spacegroup_atoms>`
  - ```{autodoc2-docstring} airsspy.restools.get_spacegroup_atoms
    :summary:
    ```
* - {py:obj}`get_minsep <airsspy.restools.get_minsep>`
  - ```{autodoc2-docstring} airsspy.restools.get_minsep
    :summary:
    ```
* - {py:obj}`format_minsep <airsspy.restools.format_minsep>`
  - ```{autodoc2-docstring} airsspy.restools.format_minsep
    :summary:
    ```
````

### Data

````{list-table}
:class: autosummary longtable
:align: left

* - {py:obj}`TITLE_KEYS <airsspy.restools.TITLE_KEYS>`
  - ```{autodoc2-docstring} airsspy.restools.TITLE_KEYS
    :summary:
    ```
* - {py:obj}`TitlInfo <airsspy.restools.TitlInfo>`
  - ```{autodoc2-docstring} airsspy.restools.TitlInfo
    :summary:
    ```
* - {py:obj}`RES_COORD_PATT <airsspy.restools.RES_COORD_PATT>`
  - ```{autodoc2-docstring} airsspy.restools.RES_COORD_PATT
    :summary:
    ```
* - {py:obj}`RES_COORD_PATT_WITH_SPIN <airsspy.restools.RES_COORD_PATT_WITH_SPIN>`
  - ```{autodoc2-docstring} airsspy.restools.RES_COORD_PATT_WITH_SPIN
    :summary:
    ```
````

### API

````{py:function} extract_res(fname: str) -> typing.Dict[str, typing.Union[str, float, int, typing.List[str]]]
:canonical: airsspy.restools.extract_res

```{autodoc2-docstring} airsspy.restools.extract_res
```
````

````{py:function} save_airss_res(atoms: ase.Atoms, info_dict: typing.Dict[str, typing.Any], fname: typing.Optional[str] = None, force_write: bool = False) -> None
:canonical: airsspy.restools.save_airss_res

```{autodoc2-docstring} airsspy.restools.save_airss_res
```
````

````{py:data} TITLE_KEYS
:canonical: airsspy.restools.TITLE_KEYS
:value: >
   ['label', 'pressure', 'volume', 'enthalpy', 'spin', 'spin_abs', 'natoms', 'symm', 'flag1', 'flag2', ...

```{autodoc2-docstring} airsspy.restools.TITLE_KEYS
```

````

````{py:data} TitlInfo
:canonical: airsspy.restools.TitlInfo
:value: >
   'namedtuple(...)'

```{autodoc2-docstring} airsspy.restools.TitlInfo
```

````

````{py:data} RES_COORD_PATT
:canonical: airsspy.restools.RES_COORD_PATT
:value: >
   'compile(...)'

```{autodoc2-docstring} airsspy.restools.RES_COORD_PATT
```

````

````{py:data} RES_COORD_PATT_WITH_SPIN
:canonical: airsspy.restools.RES_COORD_PATT_WITH_SPIN
:value: >
   'compile(...)'

```{autodoc2-docstring} airsspy.restools.RES_COORD_PATT_WITH_SPIN
```

````

````{py:function} parse_titl(line: str) -> airsspy.restools.TitlInfo
:canonical: airsspy.restools.parse_titl

```{autodoc2-docstring} airsspy.restools.parse_titl
```
````

````{py:function} read_res_atoms(lines: typing.List[str]) -> typing.Tuple[airsspy.restools.TitlInfo, ase.Atoms]
:canonical: airsspy.restools.read_res_atoms

```{autodoc2-docstring} airsspy.restools.read_res_atoms
```
````

````{py:function} read_res_pmg(lines: typing.List[str]) -> typing.Tuple[airsspy.restools.TitlInfo, typing.List[str], typing.Optional[pymatgen.core.Structure], typing.List[float]]
:canonical: airsspy.restools.read_res_pmg

```{autodoc2-docstring} airsspy.restools.read_res_pmg
```
````

````{py:function} get_spacegroup_atoms(atoms: ase.Atoms, symprec: float = 1e-05, angle_tolerance: float = -1.0) -> str
:canonical: airsspy.restools.get_spacegroup_atoms

```{autodoc2-docstring} airsspy.restools.get_spacegroup_atoms
```
````

````{py:function} get_minsep(species: typing.List[str], distance_matrix: numpy.ndarray) -> typing.Dict[str, float]
:canonical: airsspy.restools.get_minsep

```{autodoc2-docstring} airsspy.restools.get_minsep
```
````

````{py:function} format_minsep(minsep: typing.Dict[str, float]) -> str
:canonical: airsspy.restools.format_minsep

```{autodoc2-docstring} airsspy.restools.format_minsep
```
````

`````{py:class} RESFile(structure: typing.Union[ase.Atoms, pymatgen.core.Structure, None], data: typing.Dict[str, typing.Any], lines: typing.Optional[typing.List[str]] = None, metadata: typing.Optional[typing.Dict[str, typing.Any]] = None)
:canonical: airsspy.restools.RESFile

```{autodoc2-docstring} airsspy.restools.RESFile
```

```{rubric} Initialization
```

```{autodoc2-docstring} airsspy.restools.RESFile.__init__
```

````{py:property} rem
:canonical: airsspy.restools.RESFile.rem
:type: typing.Optional[typing.List[str]]

```{autodoc2-docstring} airsspy.restools.RESFile.rem
```

````

````{py:property} atoms
:canonical: airsspy.restools.RESFile.atoms
:type: typing.Optional[ase.Atoms]

```{autodoc2-docstring} airsspy.restools.RESFile.atoms
```

````

````{py:property} data
:canonical: airsspy.restools.RESFile.data
:type: typing.Dict[str, typing.Any]

```{autodoc2-docstring} airsspy.restools.RESFile.data
```

````

````{py:property} label
:canonical: airsspy.restools.RESFile.label
:type: typing.Optional[str]

```{autodoc2-docstring} airsspy.restools.RESFile.label
```

````

````{py:property} name
:canonical: airsspy.restools.RESFile.name
:type: typing.Optional[str]

```{autodoc2-docstring} airsspy.restools.RESFile.name
```

````

````{py:property} enthalpy
:canonical: airsspy.restools.RESFile.enthalpy
:type: typing.Optional[float]

```{autodoc2-docstring} airsspy.restools.RESFile.enthalpy
```

````

````{py:property} volume
:canonical: airsspy.restools.RESFile.volume
:type: typing.Optional[float]

```{autodoc2-docstring} airsspy.restools.RESFile.volume
```

````

````{py:property} pressure
:canonical: airsspy.restools.RESFile.pressure
:type: float

```{autodoc2-docstring} airsspy.restools.RESFile.pressure
```

````

````{py:property} natoms
:canonical: airsspy.restools.RESFile.natoms
:type: typing.Optional[int]

```{autodoc2-docstring} airsspy.restools.RESFile.natoms
```

````

````{py:property} symm
:canonical: airsspy.restools.RESFile.symm
:type: typing.Optional[str]

```{autodoc2-docstring} airsspy.restools.RESFile.symm
```

````

````{py:property} spin
:canonical: airsspy.restools.RESFile.spin
:type: float

```{autodoc2-docstring} airsspy.restools.RESFile.spin
```

````

````{py:property} spins
:canonical: airsspy.restools.RESFile.spins
:type: typing.List[float]

```{autodoc2-docstring} airsspy.restools.RESFile.spins
```

````

````{py:property} spin_abs
:canonical: airsspy.restools.RESFile.spin_abs
:type: float

```{autodoc2-docstring} airsspy.restools.RESFile.spin_abs
```

````

````{py:property} composition
:canonical: airsspy.restools.RESFile.composition
:type: typing.Optional[typing.Any]

```{autodoc2-docstring} airsspy.restools.RESFile.composition
```

````

````{py:property} formula
:canonical: airsspy.restools.RESFile.formula
:type: str

```{autodoc2-docstring} airsspy.restools.RESFile.formula
```

````

````{py:property} reduced_formula
:canonical: airsspy.restools.RESFile.reduced_formula
:type: str

```{autodoc2-docstring} airsspy.restools.RESFile.reduced_formula
```

````

````{py:method} from_string(string: str) -> airsspy.restools.RESFile
:canonical: airsspy.restools.RESFile.from_string
:classmethod:

```{autodoc2-docstring} airsspy.restools.RESFile.from_string
```

````

````{py:method} from_lines(lines: typing.List[str], include_structure: bool = True, only_titl: bool = False) -> airsspy.restools.RESFile
:canonical: airsspy.restools.RESFile.from_lines
:classmethod:

```{autodoc2-docstring} airsspy.restools.RESFile.from_lines
```

````

````{py:method} load_structure() -> None
:canonical: airsspy.restools.RESFile.load_structure

```{autodoc2-docstring} airsspy.restools.RESFile.load_structure
```

````

````{py:method} from_file(fname: str, include_structure: bool = True, only_titl: bool = False) -> airsspy.restools.RESFile
:canonical: airsspy.restools.RESFile.from_file
:classmethod:

```{autodoc2-docstring} airsspy.restools.RESFile.from_file
```

````

````{py:method} to_res_lines() -> typing.List[str]
:canonical: airsspy.restools.RESFile.to_res_lines

```{autodoc2-docstring} airsspy.restools.RESFile.to_res_lines
```

````

````{py:method} get_minsep(string: bool = False) -> typing.Union[typing.Dict[str, float], str]
:canonical: airsspy.restools.RESFile.get_minsep

```{autodoc2-docstring} airsspy.restools.RESFile.get_minsep
```

````

````{py:method} __repr__() -> str
:canonical: airsspy.restools.RESFile.__repr__

````

`````