Add featurizer

.coveragerc

@@ -0,0 +1,2 @@
+[run]
+concurrency = multiprocessing

.github/workflows/pylint.yml

@@ -24,8 +24,7 @@ jobs:
       run: |
         python -m pip install --upgrade pip
         pip install mypy pydocstyle pylint black flake8 pyproject-flake8==6.0.0
-        if [ -f requirements.txt ]; then pip install -r requirements.txt; fi
-        pip install -e .
+        pip install -e .[featurizer]
         pip install types-setuptools
     - name: mypy
       run: |

.github/workflows/python-package.yml

@@ -30,8 +30,7 @@ jobs:
         python -m pip install --upgrade pip
         python -m pip install flake8 pytest pytest-mock pytest-split pytest-cov
         python -m pip install types-setuptools
-        if [ -f requirements.txt ]; then pip install -r requirements.txt; fi
-        pip install -e .
+        pip install -e .[featurizer]
     - name: Lint with flake8
       run: |
         # stop the build if there are Python syntax errors or undefined names
@@ -48,7 +47,7 @@ jobs:
       with:
         name: coverage-${{ matrix.split }}
         path: .coverage
-        
+
   coverage:
       needs: build
       runs-on: ubuntu-latest

.github/workflows/python-publish.yml

@@ -29,8 +29,7 @@ jobs:
         python -m pip install flake8 pytest pytest-mock
         python -m pip install types-setuptools
         python -m pip install coverage
-        if [ -f requirements.txt ]; then pip install -r requirements.txt; fi
-        pip install -e .
+        pip install -e .[featurizer]
         pip install build
     - name: Build package
       run: python -m build

docs/source/conf.py

@@ -12,14 +12,15 @@
 #
 import os
 import sys
+
 sys.path.insert(0, os.path.abspath("../"))
 
 
 # -- Project information -----------------------------------------------------
 
-project = 'Lobsterpy'
-copyright = '2022, Janine George'
-author = 'Janine George'
+project = "Lobsterpy"
+copyright = "2022, Janine George"
+author = "Janine George"
 
 
 # -- General configuration ---------------------------------------------------
@@ -43,12 +44,18 @@
 source_suffix = [".rst", ".md"]
 
 # Add any paths that contain templates here, relative to this directory.
-templates_path = ['_templates']
+templates_path = ["_templates"]
 
 # List of patterns, relative to source directory, that match files and
 # directories to ignore when looking for source files.
 # This pattern also affects html_static_path and html_extra_path.
-exclude_patterns = ["../../lobsterpy/test","../../lobsterpy/cohp/test","../../lobsterpy/plotting/test","../../lobsterpy/TestData","Thumbs.db", ".DS_Store",]
+exclude_patterns = ["../../lobsterpy/test",
+                    "../../lobsterpy/cohp/test",
+                    "../../lobsterpy/plotting/test",
+                    "../../lobsterpy/TestData",
+                    "Thumbs.db",
+                    ".DS_Store",
+]
 
 def run_apidoc(_):
     import subprocess
@@ -60,7 +67,15 @@ def run_apidoc(_):
     excludes2 = glob.glob(os.path.join(output_path, "../../lobsterpy/plotting/test"))
     module = os.path.join(output_path, "../../lobsterpy")
     cmd_path = "sphinx-apidoc"
-    command = [cmd_path, "-e", "-o", output_path, module, " ".join(excludes)," ".join(excludes1)," ".join(excludes2), "--force"]
+    command = [cmd_path, 
+               "-e", "-o", 
+               output_path, 
+               module, 
+               " ".join(excludes),
+               " ".join(excludes1),
+               " ".join(excludes2), 
+               "--force"
+    ]
     subprocess.check_call(command)
 
 
@@ -73,9 +88,9 @@ def setup(app):
 # The theme to use for HTML and HTML Help pages.  See the documentation for
 # a list of builtin themes.
 #
-html_theme = 'sphinx_book_theme'
+html_theme = "sphinx_book_theme"
 
 # Add any paths that contain custom static files (such as style sheets) here,
 # relative to this directory. They are copied after the builtin static files,
 # so a file named "default.css" will overwrite the builtin "default.css".
-html_static_path = ['_static']
+html_static_path = ["_static"]

lobsterpy/featurize/__init__.py

@@ -0,0 +1,6 @@
+# Copyright (c) lobsterpy development team
+# Distributed under the terms of a BSD 3-Clause "New" or "Revised" License
+
+"""
+This package provides the modules for featurzing Lobster data ready for ML
+"""