normalize importing and namespacing

Author: jimustafa

docs/api.md

@@ -1,3 +1,6 @@
 # API Reference
 
-::: w90io
+::: w90io.parse_win
+::: w90io.parse_nnkp
+::: w90io.read_amn
+::: w90io.read_eig

mkdocs.yml

@@ -29,6 +29,7 @@ plugins:
           selection:
             docstring_style: google
           rendering:
+            show_root_heading: true
             show_root_toc_entry: false
             show_signature_annotations: true
             show_source: true

src/w90io/__init__.py

@@ -1,77 +1,5 @@
-from __future__ import annotations
-
-from . import _core
-from . import _nnkp
-from . import _win
 from ._amn import *
 from ._eig import *
-from ._wout import parse_iteration_info
-
-
-__all__ = [
-    'parse_iteration_info',
-]
-
-
-def parse_win(string: str) -> dict:
-    """
-    Parse WIN
-
-    Arguments:
-        string: the WIN text
-
-    Returns:
-        the parsed WIN
-    """
-    comments = _core.extract_comments(string)
-    parameters = _core.parse_parameters(_core.extract_parameters(string))
-    blocks = _core.parse_blocks(_core.extract_blocks(string))
-
-    parsed_win = {
-        'comments': comments,
-        'parameters': parameters,
-        'blocks': blocks,
-    }
-    if 'unit_cell_cart' in blocks:
-        parsed_win['unit_cell_cart'] =_win.parse_unit_cell(blocks['unit_cell_cart'])
-    if 'atoms_cart' in blocks:
-        parsed_win['atoms_cart'] = _win.parse_atoms(blocks['atoms_cart'])
-    if 'atoms_frac' in blocks:
-        parsed_win['atoms_frac'] = _win.parse_atoms(blocks['atoms_frac'])
-    if 'projections' in blocks:
-        parsed_win['projections'] = _win.parse_projections(blocks['projections'])
-    if 'kpoints' in blocks:
-        parsed_win['kpoints'] =_win.parse_kpoints(blocks['kpoints'])
-
-    return parsed_win
-
-
-def parse_nnkp(string: str) -> dict:
-    """
-    Parse NNKP
-
-    Arguments:
-        string: the NNKP text
-
-    Returns:
-        the parsed NNKP
-    """
-    comments = _core.extract_comments(string)
-    parameters = _core.parse_parameters(_core.extract_parameters(string))
-    blocks = _core.parse_blocks(_core.extract_blocks(string))
-
-    parsed_nnkp = {
-        'comments': comments,
-        'parameters': parameters,
-        'blocks': blocks,
-        'direct_lattice': _nnkp.parse_direct_lattice(blocks['real_lattice']),
-        'reciprocal_lattice': _nnkp.parse_reciprocal_lattice(blocks['recip_lattice']),
-        'kpoints': _nnkp.parse_kpoints(blocks['kpoints']),
-        'exclude_bands': _nnkp.parse_exclude_bands(blocks['exclude_bands']),
-    }
-    if 'projections' in 'blocks':
-        parsed_nnkp['projections'] = _nnkp.parse_projections(blocks['projections'])
-    if 'spinor_projections' in blocks:
-        parsed_nnkp['spinor_projections'] = _nnkp.parse_spinor_projections(blocks['spinor_projections'])
-
-    return parsed_nnkp
+from ._nnkp import *
+from ._win import *
+from ._wout import *

src/w90io/_nnkp.py

@@ -6,6 +6,9 @@
 from . import _core
 
 
+__all__ = ['parse_nnkp']
+
+
 patterns = {
     'lattice_vectors': re.compile(
         rf'(?P<v1>{_core.expressions["3-vector"]})\s+'
@@ -126,3 +129,34 @@ def parse_exclude_bands(string: str) -> dict:
         return {
             'exclude_bands': None
         }
+
+
+def parse_nnkp(string: str) -> dict:
+    """
+    Parse NNKP
+
+    Arguments:
+        string: the NNKP text
+
+    Returns:
+        the parsed NNKP
+    """
+    comments = _core.extract_comments(string)
+    parameters = _core.parse_parameters(_core.extract_parameters(string))
+    blocks = _core.parse_blocks(_core.extract_blocks(string))
+
+    parsed_nnkp = {
+        'comments': comments,
+        'parameters': parameters,
+        'blocks': blocks,
+        'direct_lattice': parse_direct_lattice(blocks['real_lattice']),
+        'reciprocal_lattice': parse_reciprocal_lattice(blocks['recip_lattice']),
+        'kpoints': parse_kpoints(blocks['kpoints']),
+        'exclude_bands': parse_exclude_bands(blocks['exclude_bands']),
+    }
+    if 'projections' in 'blocks':
+        parsed_nnkp['projections'] = parse_projections(blocks['projections'])
+    if 'spinor_projections' in blocks:
+        parsed_nnkp['spinor_projections'] = parse_spinor_projections(blocks['spinor_projections'])
+
+    return parsed_nnkp

src/w90io/_win.py

@@ -6,6 +6,9 @@
 import numpy as np
 
 
+__all__ = ['parse_win']
+
+
 patterns = {
     'unit_cell': re.compile(
         r'((?P<units>bohr|ang)\s+)?'
@@ -78,3 +81,36 @@ def parse_kpoints(string: str) -> dict:
     return {
         'kpoints': np.fromstring(string, sep='\n').reshape((len(string.splitlines()), -1))[:, :3]
     }
+
+
+def parse_win(string: str) -> dict:
+    """
+    Parse WIN
+
+    Arguments:
+        string: the WIN text
+
+    Returns:
+        the parsed WIN
+    """
+    comments = _core.extract_comments(string)
+    parameters = _core.parse_parameters(_core.extract_parameters(string))
+    blocks = _core.parse_blocks(_core.extract_blocks(string))
+
+    parsed_win = {
+        'comments': comments,
+        'parameters': parameters,
+        'blocks': blocks,
+    }
+    if 'unit_cell_cart' in blocks:
+        parsed_win['unit_cell_cart'] = parse_unit_cell(blocks['unit_cell_cart'])
+    if 'atoms_cart' in blocks:
+        parsed_win['atoms_cart'] = parse_atoms(blocks['atoms_cart'])
+    if 'atoms_frac' in blocks:
+        parsed_win['atoms_frac'] = parse_atoms(blocks['atoms_frac'])
+    if 'projections' in blocks:
+        parsed_win['projections'] = parse_projections(blocks['projections'])
+    if 'kpoints' in blocks:
+        parsed_win['kpoints'] = parse_kpoints(blocks['kpoints'])
+
+    return parsed_win

src/w90io/_wout.py

@@ -5,6 +5,9 @@
 from . import _core
 
 
+__all__ = ['parse_wout', 'parse_wout_iteration_info']
+
+
 patterns = {
     'convergence_line': re.compile(
         r'^\s*'
@@ -41,7 +44,7 @@
 }
 
 
-def parse_iteration_info(stream: typing.TextIO) -> dict:
+def parse_wout_iteration_info(stream: typing.TextIO) -> dict:
     convergence = []
     spread = []
     delta = []

tests/test_wout.py

@@ -9,6 +9,6 @@
 def test_parse_win(wannier90, example):
     with open(pathlib.Path(wannier90)/f'examples/{example}/wannier.wout', 'r') as fh:
         try:
-            w90io.parse_iteration_info(fh)
+            w90io.parse_wout_iteration_info(fh)
         except Exception:
             assert False