Capacity analysis added(see nb). Refactoring to use poetry. Readme up…

…dated.

.devcontainer/devcontainer.json

@@ -14,7 +14,7 @@
 	// "forwardPorts": [],
 
 	// Use 'postCreateCommand' to run commands after the container is created.
-	"postCreateCommand": "pip3 install -r requirements.txt && pip3 install -r requirements-dev.txt",
+	"postCreateCommand": "pip install -r requirements.txt && pip install -r requirements-dev.txt",
 
 	// Configure tool-specific properties.
 	// "customizations": {},

.github/workflows/python-publish-old.yml

@@ -0,0 +1,39 @@
+# This workflow will upload a Python Package using Twine when a release is created
+# For more information see: https://docs.github.com/en/actions/automating-builds-and-tests/building-and-testing-python#publishing-to-package-registries
+
+# This workflow uses actions that are not certified by GitHub.
+# They are provided by a third-party and are governed by
+# separate terms of service, privacy policy, and support
+# documentation.
+
+name: Upload Python Package
+
+on:
+  release:
+    types: [published]
+
+permissions:
+  contents: read
+
+jobs:
+  deploy:
+    runs-on: ubuntu-latest
+    permissions:
+        id-token: write
+    environment: release
+
+    steps:
+    - uses: actions/checkout@v3
+    - name: Set up Python
+      uses: actions/setup-python@v3
+      with:
+        python-version: '3.x'
+    - name: Install dependencies
+      run: |
+        python -m pip install --upgrade pip
+        pip install build
+    - name: Build package
+      run: python -m build
+    - name: Publish package
+      uses: pypa/gh-action-pypi-publish@release/v1
+

.github/workflows/python-publish.yml

@@ -1,39 +1,28 @@
-# This workflow will upload a Python Package using Twine when a release is created
-# For more information see: https://docs.github.com/en/actions/automating-builds-and-tests/building-and-testing-python#publishing-to-package-registries
-
-# This workflow uses actions that are not certified by GitHub.
-# They are provided by a third-party and are governed by
-# separate terms of service, privacy policy, and support
-# documentation.
-
-name: Upload Python Package
+name: Publish to PyPI
 
 on:
-  release:
-    types: [published]
-
-permissions:
-  contents: read
+  push:
+    tags:
+      - 'v*'
 
 jobs:
-  deploy:
+  publish:
     runs-on: ubuntu-latest
-    permissions:
-        id-token: write
-    environment: release
 
     steps:
-    - uses: actions/checkout@v3
+    - uses: actions/checkout@v2
+
     - name: Set up Python
-      uses: actions/setup-python@v3
+      uses: actions/setup-python@v2
       with:
-        python-version: '3.x'
+        python-version: '3.10'
+
     - name: Install dependencies
+      run: pip install poetry
+
+    - name: Build and publish
+      env:
+        POETRY_PYPI_TOKEN_PYPI: ${{ secrets.PYPI_TOKEN }}
       run: |
-        python -m pip install --upgrade pip
-        pip install build
-    - name: Build package
-      run: python -m build
-    - name: Publish package
-      uses: pypa/gh-action-pypi-publish@release/v1
-
+        poetry build
+        poetry publish --username __token__ --password $POETRY_PYPI_TOKEN_PYPI

.gitignore

@@ -163,4 +163,119 @@ secrets.json
 
 private_data/
 figures/
-temp_notebooks/
+temp_notebooks/
+# Covers JetBrains IDEs: IntelliJ, RubyMine, PhpStorm, AppCode, PyCharm, CLion, Android Studio, WebStorm and Rider
+# Reference: https://intellij-support.jetbrains.com/hc/en-us/articles/206544839
+
+# User-specific stuff
+.idea/**/workspace.xml
+.idea/**/tasks.xml
+.idea/**/usage.statistics.xml
+.idea/**/dictionaries
+.idea/**/shelf
+
+# AWS User-specific
+.idea/**/aws.xml
+
+# Generated files
+.idea/**/contentModel.xml
+
+# Sensitive or high-churn files
+.idea/**/dataSources/
+.idea/**/dataSources.ids
+.idea/**/dataSources.local.xml
+.idea/**/sqlDataSources.xml
+.idea/**/dynamic.xml
+.idea/**/uiDesigner.xml
+.idea/**/dbnavigator.xml
+
+# Gradle
+.idea/**/gradle.xml
+.idea/**/libraries
+
+# Gradle and Maven with auto-import
+# When using Gradle or Maven with auto-import, you should exclude module files,
+# since they will be recreated, and may cause churn.  Uncomment if using
+# auto-import.
+# .idea/artifacts
+# .idea/compiler.xml
+# .idea/jarRepositories.xml
+# .idea/modules.xml
+# .idea/*.iml
+# .idea/modules
+# *.iml
+# *.ipr
+
+# CMake
+cmake-build-*/
+
+# Mongo Explorer plugin
+.idea/**/mongoSettings.xml
+
+# File-based project format
+*.iws
+
+# IntelliJ
+out/
+
+# mpeltonen/sbt-idea plugin
+.idea_modules/
+
+# JIRA plugin
+atlassian-ide-plugin.xml
+
+# Cursive Clojure plugin
+.idea/replstate.xml
+
+# SonarLint plugin
+.idea/sonarlint/
+
+# Crashlytics plugin (for Android Studio and IntelliJ)
+com_crashlytics_export_strings.xml
+crashlytics.properties
+crashlytics-build.properties
+fabric.properties
+
+# Editor-based Rest Client
+.idea/httpRequests
+
+# Android studio 3.1+ serialized cache file
+.idea/caches/build_file_checksums.ser
+
+# Windows thumbnail cache files
+Thumbs.db
+Thumbs.db:encryptable
+ehthumbs.db
+ehthumbs_vista.db
+
+# Dump file
+*.stackdump
+
+# Folder config file
+[Dd]esktop.ini
+
+# Recycle Bin used on file shares
+$RECYCLE.BIN/
+
+# Windows Installer files
+*.cab
+*.msi
+*.msix
+*.msm
+*.msp
+
+# Windows shortcuts
+*.lnk
+
+.vscode/*
+!.vscode/settings.json
+!.vscode/tasks.json
+!.vscode/launch.json
+!.vscode/extensions.json
+!.vscode/*.code-snippets
+
+# Local History for Visual Studio Code
+.history/
+
+# Built Visual Studio Code Extensions
+*.vsix

.vscode/extensions.json

@@ -0,0 +1,11 @@
+{
+    "recommendations": [
+      "ms-python.python",
+      "ms-python.vscode-pylance",
+      "njpwerner.autodocstring",
+      "esbenp.prettier-vscode",
+      "ms-toolsai.jupyter",
+      "tamasfe.even-better-toml",
+      "ms-python.black-formatter"
+    ]
+  }

.vscode/settings.json

@@ -0,0 +1,4 @@
+{
+  "python.analysis.typeCheckingMode": "off",
+  "python.analysis.autoImportCompletions": true
+}

DEVELOPERS.md

@@ -0,0 +1,46 @@
+# Development Environment Setup
+
+This guide outlines the setup process for our development environment, focusing on packaging and dependency management.
+## Info on dev setup
+### Poetry for Packaging and Dependency Management
+
+We use [Poetry](https://python-poetry.org/docs/main/#installation) as our primary tool for packaging and managing dependencies. Poetry provides a simple yet powerful way to manage project dependencies and publish packages.
+
+For the most detailed and up-to-date information, please refer to the [official Poetry 📚](https://python-poetry.org/docs/main/#installation).
+
+### Installing Python CLI Applications Globally with pipx
+
+To ensure that Python CLI applications are installed globally on your system while being isolated in their own virtual environments, we utilize `pipx`.
+
+## Steps to Install pipx and Poetry
+
+1. First, [install pipx](https://pipx.pypa.io/stable/installation/) following the instructions on the official website.
+2. Once pipx is installed, you can easily install Poetry by running the following command in your terminal:
+        ```pipx install poetry```
+3. (*optional*) [install](vscode:extension/zeshuaro.vscode-python-poetry) vscode extension for poetry
+### Setup with Poetry
+```shell
+poetry install
+```
+### publishing with poetry
+https://python-poetry.org/docs/repositories/
+## Remarks for devcontainer
+
+You can also work inside a docker container(devcontainer).  
+To make sure you have access/permissions inside the devcontainer.
+From inside the devcontainer after launch, check user and take ownership:
+
+```bash
+whoami
+sudo chown -R $USER:$USER /workspaces/ -R
+```
+
+other option is to run as root from within the `devcontainer.json` `"remoteUser": "root"`
+
+# Useful commands for dev work
+## clean up
+[vulture](https://github.com/jendrikseipp/vulture) for finding dead python 🐍      
+```pipx run vulture . --exclude venv```
+
+[deptry](https://github.com/fpgmaas/deptry) for checking dependencies   
+```pipx run deptry .```

README.md

@@ -1,2 +1,5 @@
 # OpenEnergyID
+
 Open Source Python library for energy data analytics and simulations
+
+[*more info for developers*](DEVELOPERS.md)