Merge pull request #5 from philipmnel/philip

Resync with group code

.github/workflows/CI.yaml

@@ -0,0 +1,52 @@
+name: CI
+
+on:
+  push:
+    branches:
+      - "master"
+  pull_request:
+    branches:
+      - "master"
+  schedule:
+    # Tests run every Monday
+   - cron: "0 0 * * 1"
+
+jobs:
+  test:
+    name: 🐍 ${{ matrix.python-version }}
+    runs-on: ubuntu-latest
+    strategy:
+      matrix:
+        python-version: [3.8, "3.11"]
+
+    steps:
+    - uses: actions/checkout@v3
+
+    - name: Additional Build Info
+      shell: bash
+      run: |
+        uname -a
+        df -h
+        ulimit -a
+
+    - name: Create Environment
+      uses: mamba-org/provision-with-micromamba@main
+      with:
+        extra-specs: python=${{ matrix.python-version }}
+        environment-file: devtools/conda-envs/test_env.yaml
+        environment-name: test
+        channel-priority: flexible
+
+    - name: Install crystalatte
+      # conda setup requires this special shell
+      shell: bash -l {0}
+      run: |
+        python -m pip install . --no-deps
+        conda list
+
+    - name: Run tests
+      # conda setup requires this special shell
+      shell: bash -l {0}
+
+      run: |
+        pytest -v --color=yes crystalatte/tests/

.gitignore

@@ -100,3 +100,6 @@ ENV/
 
 # mypy
 .mypy_cache/
+
+# psi4 files
+timer.dat

README.md

@@ -50,7 +50,7 @@ conda config --set auto_activate_base false
 CrystaLattE requires PSI4 and PyCIFRW. Conda offers the possibility of creating an _environment_ that contains all the dependencies required by CrystaLattE. To download and install PSI4 and other related software tools in a new _cle_ environment execute the command below and follow the on-screen instructions:
 
 ```
-conda create -n cle python=3.7 psi4 pycifrw -c psi4/label/dev -c psi4 -c conda-forge
+conda create -n cle python psi4 pycifrw -c conda-forge
 ```
 
 #### 3. Activate the _cle_ environment