Add installer (#25)

* remove naughty non-ASCII character

* add single file installer def + action to build it on demand

.github/workflows/installer.yaml

@@ -0,0 +1,45 @@
+name: Make single-file installers
+
+on:
+  workflow_dispatch:
+
+defaults:
+  run:
+    shell: bash -leo pipefail {0}
+
+jobs:
+  test:
+    name: Building single file installer on ${{ matrix.os }}
+    runs-on: ${{ matrix.os }}
+    strategy:
+      fail-fast: false
+      matrix:
+        os: [macos-14, macos-12, ubuntu-latest, windows-latest]
+
+    steps:
+    - name: Checkout Code
+      uses: actions/checkout@v4
+
+    - name: Install constructor environment with Micromamba
+      uses: mamba-org/setup-micromamba@v1
+      with:
+        environment-name: installer
+        create-args: >-
+          python=3.10
+          jinja2
+          constructor
+        init-shell: bash
+
+    - name: Create installer
+      run: constructor .
+
+    - name: Upload openfe forge to release
+      uses: svenstaro/upload-release-action@v2
+      with:
+        repo_token: ${{ secrets.GITHUB_TOKEN }}
+        file: mda_workshop-jun24-ws-*
+        tag: ${{ github.ref }}
+        overwrite: true
+        file_glob: true
+        prerelease: true
+        tag: 1.0

LICENSE.md

@@ -410,7 +410,7 @@ Section 8 -- Interpretation.
 Creative Commons is not a party to its public
 licenses. Notwithstanding, Creative Commons may elect to apply one of
 its public licenses to material it publishes and in those instances
-will be considered the “Licensor.” The text of the Creative Commons
+will be considered the "Licensor." The text of the Creative Commons
 public licenses is dedicated to the public domain under the CC0 Public
 Domain Dedication. Except for the limited purpose of indicating that
 material is shared under a Creative Commons public license or as

construct.yaml

@@ -0,0 +1,56 @@
+{% set version = os.environ.get("MINIFORGE_VERSION", "24.3.0-0") %}
+{% set conda_libmamba_solver_version = "24.1.0"%}
+{% set mamba_version = "1.5.8"%}
+
+name: mda_workshop
+version: jun24-ws
+company: MDAnalysis
+
+channels:
+  - conda-forge
+
+write_condarc: True
+# keep pkgs for space-saving implications for hardlinks when create new environments
+# and keep the same with Miniconda
+keep_pkgs: True
+license_file: LICENSE.md
+
+# During the interactive installation, these variables are checked.
+# During batch installation, conda is never initialized
+initialize_conda: True
+initialize_by_default: False
+
+user_requested_specs:
+  - python 3.10.*
+  - pip
+  - conda >={{ version.split("-")[0] }}
+  # Omit conda-libmamba-solver so that conda is free to remove it later
+  - mamba >={{ mamba_version }}
+  - miniforge_console_shortcut 1.*  # [win]
+
+specs:
+  - python 3.10.*
+  - conda {{ version.split("-")[0] }}
+  - conda-libmamba-solver {{ conda_libmamba_solver_version }}
+  - mamba {{ mamba_version }}
+
+  - pip
+  - miniforge_console_shortcut 1.*  # [win]
+
+  - MDAnalysis
+  - MDAnalysisTests
+  - MDAnalysisData
+  - cookiecutter
+  - nglview==3.0.3
+  - notebook<7
+  - jupyter_contrib_nbextensions
+  - importlib-metadata
+  - rdkit
+  # For sphinx
+  - mdanalysis-sphinx-theme >=1.0.1
+  # For prsentations
+  - rise
+  # testing
+  - pytest
+  - nbval
+  - ipywidgets==7.6.0