Merge pull request #38 from dprada/main

Function stack added

.github/workflows/CI.yaml

@@ -14,7 +14,7 @@ on:
     # Nightly tests run on master by default:
     #   Scheduled workflows run on the latest commit on the default or base branch.
     #   (from https://help.github.com/en/actions/reference/events-that-trigger-workflows#scheduled-events-schedule)
-    - cron: "0 0 * * *"
+    - cron: "0 9 * * MON"
 
   workflow_dispatch:
 
@@ -28,21 +28,18 @@ jobs:
         #os: ["macOS-latest", "ubuntu-latest"] # windows-latest (https://github.com/openmm/openmm/issues/3618#issuecomment-1166019901)
         #python-version: ["3.8", "3.9", "3.10"]
         cfg:
-          - { os: ubuntu-latest, python-version: "3.7"}
           - { os: ubuntu-latest, python-version: "3.8"}
           - { os: ubuntu-latest, python-version: "3.9"}
             #- { os: ubuntu-latest, python-version: "3.10"}
-          - { os: macos-latest,  python-version: "3.7"}
           - { os: macos-latest,  python-version: "3.8"}
           - { os: macos-latest,  python-version: "3.9"}
             #- { os: macos-latest,  python-version: "3.10"}
-          - { os: windows-latest,  python-version: "3.7"}
             #- { os: windows-latest,  python-version: "3.8"}
             #- { os: windows-latest,  python-version: "3.9"}
             #- { os: windows-latest,  python-version: "3.10"}
 
     steps:
-    - uses: actions/checkout@v2
+    - uses: actions/checkout@v3
       with:
         fetch-depth: 0
 
@@ -53,32 +50,50 @@ jobs:
 
 
     # More info on options: https://github.com/conda-incubator/setup-miniconda
-    - uses: conda-incubator/setup-miniconda@v2
+    #- uses: conda-incubator/setup-miniconda@v2
+    #  with:
+    #    python-version: ${{ matrix.cfg.python-version }}
+    #    environment-file: devtools/conda-envs/test_env.yaml
+    #    #mamba-version: "*"
+    #    #use-mamba: true
+    #    channels: conda-forge,defaults
+
+    #    activate-environment: test
+    #    auto-update-conda: false
+    #    auto-activate-base: false
+    #    show-channel-urls: true
+
+    - name: Setup conda env
+      uses: mamba-org/provision-with-micromamba@main
       with:
-        python-version: ${{ matrix.cfg.python-version }}
         environment-file: devtools/conda-envs/test_env.yaml
-        #mamba-version: "*"
-        #use-mamba: true
-        channels: conda-forge,defaults
+        environment-name: test
+        channels: uibcdf, conda-forge, ambermd, defaults
 
-        activate-environment: test
-        auto-update-conda: false
-        auto-activate-base: false
-        show-channel-urls: true
+        extra-specs: |
+          python==${{ matrix.cfg.python-version }}
 
     - name: Install package
 
       # conda setup requires this special shell
       shell: bash -l {0}
       run: |
         python setup.py develop
-        conda list
 
-    - name: Checking version
+    - name: Info conda
+      shell: bash -l {0}
+      run: |
+        micromamba info
+        micromamba list
 
+    - name: Test import module
       shell: bash -l {0}
       run: |
-        echo 'import pyunitwizard ; print(pyunitwizard.__version__)' | python
+        echo "::group::Importing module from home directory"
+        cd
+        pwd
+        echo 'import molsysmt; print("Version of the package: {}".format(molsysmt.__version__))' | python
+        echo "::endgroup::"
 
     - name: Run tests
 

.github/workflows/build_and_upload_conda_packages.yaml

@@ -13,22 +13,39 @@ jobs:
     strategy:
       fail-fast: false  # do not cancel all in-progress jobs if any job variation fails
       matrix:
-        python-version: ["3.7", "3.8", "3.9", "3.10"] # 3.10 with errors
+        python-version: ["3.8", "3.9"] # 3.10 with errors
     steps:
-      - uses: actions/checkout@v2
+
+      - uses: actions/checkout@v3
         with:
           fetch-depth: 0
-      - name: Conda environment creation and activation
-        uses: conda-incubator/setup-miniconda@v2
+            #- name: Conda environment creation and activation
+            #  uses: conda-incubator/setup-miniconda@v2
+            #  with:
+            #    python-version: ${{ matrix.python-version }}
+            #    environment-file: devtools/conda-envs/build_env.yaml
+            #    #mamba-version: "*"
+            #    #use-mamba: true
+            #    auto-activate-base: false
+            #    auto-update-conda: false
+            #    show-channel-urls: true
+
+      - name: Setup conda env
+        uses: mamba-org/provision-with-micromamba@main
         with:
-          python-version: ${{ matrix.python-version }}
           environment-file: devtools/conda-envs/build_env.yaml
-          #mamba-version: "*"
-          #use-mamba: true
-          auto-activate-base: false
-          auto-update-conda: false
-          show-channel-urls: true
-
+          environment-name: build
+          channels: uibcdf, conda-forge, ambermd, defaults
+
+          extra-specs: |
+            python==${{ matrix.python-version }}
+
+      - name: Info conda
+        shell: bash -l {0}
+        run: |
+          micromamba info
+          micromamba list
+
       - name: Build and upload the conda packages
         uses: uibcdf/[email protected]
         with:

.github/workflows/sphinx_docs_to_gh_pages.yaml

@@ -21,27 +21,52 @@ jobs:
         run: |
           uname -a
 
-      - name: Make conda environment
-        uses: conda-incubator/setup-miniconda@v2    # https://github.com/conda-incubator/setup-miniconda
+      - name: Setup conda env
+        uses: mamba-org/provision-with-micromamba@main
         with:
-          python-version: 3.9
           environment-file: devtools/conda-envs/docs_env.yaml
-          #mamba-version: "*"
-          #use-mamba: true
-          auto-update-conda: false
-          auto-activate-base: false
-          show-channel-urls: true
+          environment-name: docs
+          channels: uibcdf, conda-forge, ambermd, defaults
+
+          extra-specs: |
+            python=="3.9"
+
+            #- name: Make conda environment
+            #  uses: conda-incubator/setup-miniconda@v2    # https://github.com/conda-incubator/setup-miniconda
+            #  with:
+            #    python-version: 3.9
+            #    environment-file: devtools/conda-envs/docs_env.yaml
+            #    #mamba-version: "*"
+            #    #use-mamba: true
+            #    auto-update-conda: false
+            #    auto-activate-base: false
+            #    show-channel-urls: true
 
       - name: Installing the library
         shell: bash -l {0}
         run: |
           python setup.py develop
-          conda list
 
-      - name: Checking version
+      - name: Info conda
+        shell: bash -l {0}
+        run: |
+          micromamba info
+          micromamba list
+
+          #- name: Info conda
+          #  shell: bash -l {0}
+          #  run: |
+          #    conda info
+          #    conda list
+
+      - name: Test import module
         shell: bash -l {0}
         run: |
-           echo 'import pyunitwizard; print(pyunitwizard.__version__)' | python
+          echo "::group::Importing module from home directory"
+          cd
+          pwd
+          echo 'import molsysmt; print("Version of the package: {}".format(molsysmt.__version__))' | python
+          echo "::endgroup::"
 
       - name: Running the Sphinx to gh-pages Action
         uses: uibcdf/[email protected]

README.md

@@ -3,7 +3,7 @@
 [![GitHub Actions Build Status](https://github.com/uibcdf/PyUnitWizard/workflows/CI/badge.svg)](https://github.com/uibcdf/PyUnitWizard/actions?query=workflow%3ACI)
 [![codecov](https://codecov.io/gh/uibcdf/PyUnitWizard/branch/master/graph/badge.svg)](https://codecov.io/gh/uibcdf/PyUnitWizard/branch/master)
 [![License: MIT](https://img.shields.io/badge/License-MIT-yellow.svg)](https://opensource.org/licenses/MIT)
-[![](https://img.shields.io/badge/Python-3.7%20%7C%203.8%20%7C%203.9-blue.svg)](https://www.python.org/downloads/) 
+[![](https://img.shields.io/badge/Python-3.8%20%7C%203.9-blue.svg)](https://www.python.org/downloads/) 
 [![Install with conda](https://img.shields.io/badge/Install%20with-conda-brightgreen.svg)](https://conda.anaconda.org/uibcdf/pyunitwizard)
 
 There are several Python libraries to work with physical quantities in the market, such as pint, unyt or openmm.unit. Imagine that your project or workflow requires the interaction with more than one of these tools, or that you are not sure if you will work with a different quantities library in the future. Wouldn't having a unique API to work with different forms of physical quantities be a relief? PyUnitWizard just does that. It is the wizard you need in your code to change the form of your quantities with no effort.