From 99b6eb363702987524b3759dbb898eba83d4182a Mon Sep 17 00:00:00 2001
From: maximilianvz <max.p.vanzyl@gmail.com>
Date: Mon, 5 Feb 2024 16:59:41 -0500
Subject: [PATCH 1/5] Add workflow to test code on commits/PRs

---
 .github/workflows/pytest.yaml | 48 +++++++++++++++++++++++++++++++++++
 1 file changed, 48 insertions(+)
 create mode 100644 .github/workflows/pytest.yaml

diff --git a/.github/workflows/pytest.yaml b/.github/workflows/pytest.yaml
new file mode 100644
index 00000000..3526c294
--- /dev/null
+++ b/.github/workflows/pytest.yaml
@@ -0,0 +1,48 @@
+name: pytest
+
+on:
+  push:
+    branches:
+     - main
+    tags-ignore:
+      - '**'
+  pull_request:
+
+jobs:
+  tests:
+    name: "Python ${{ matrix.py }} on OS ${{ matrix.os }}"
+    runs-on: ${{ matrix.os }}
+
+    strategy:
+      matrix:
+        os: ["ubuntu-latest", "windows-latest"]
+        py: ["3.7", "3.9", "3.10", "3.11", "3.12"]
+
+    steps:
+      - uses: "actions/checkout@v3"
+
+      - name: Setup python for test ${{ matrix.py }}
+        uses: actions/setup-python@v4
+        with:
+          python-version: ${{ matrix.py }}
+
+      - name: Install dependencies for testing
+        run: |
+          pip install --upgrade pip
+          pip install pytest pytest-md pytest-emoji pytest-cov
+          pip install qc-iodata
+          pip install git+https://github.com/theochem/gbasis.git@master
+          pip install git+https://github.com/theochem/grid.git@master
+
+      - name: Install development version
+        run: |
+          pip install .
+
+      - name: Run pytest
+          uses: pavelzw/pytest-action@v2
+          with:
+            verbose: true
+            emoji: true
+            job-summary: true
+            click-to-expand: true
+            report-title: 'Test Report'
\ No newline at end of file

From ff28b33c3ecba82605164d202f4abd79c9204b64 Mon Sep 17 00:00:00 2001
From: maximilianvz <max.p.vanzyl@gmail.com>
Date: Mon, 5 Feb 2024 17:04:36 -0500
Subject: [PATCH 2/5] Fix indentation error

---
 .github/workflows/pytest.yaml | 14 +++++++-------
 1 file changed, 7 insertions(+), 7 deletions(-)

diff --git a/.github/workflows/pytest.yaml b/.github/workflows/pytest.yaml
index 3526c294..b1b372b5 100644
--- a/.github/workflows/pytest.yaml
+++ b/.github/workflows/pytest.yaml
@@ -39,10 +39,10 @@ jobs:
           pip install .
 
       - name: Run pytest
-          uses: pavelzw/pytest-action@v2
-          with:
-            verbose: true
-            emoji: true
-            job-summary: true
-            click-to-expand: true
-            report-title: 'Test Report'
\ No newline at end of file
+        uses: pavelzw/pytest-action@v2
+        with:
+          verbose: true
+          emoji: true
+          job-summary: true
+          click-to-expand: true
+          report-title: 'Test Report'
\ No newline at end of file

From c5875fb787a01ad9ed400e48fa57b27f17fc6820 Mon Sep 17 00:00:00 2001
From: maximilianvz <max.p.vanzyl@gmail.com>
Date: Mon, 5 Feb 2024 17:12:13 -0500
Subject: [PATCH 3/5] Change main to master

---
 .github/workflows/pytest.yaml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/pytest.yaml b/.github/workflows/pytest.yaml
index b1b372b5..eb5418b1 100644
--- a/.github/workflows/pytest.yaml
+++ b/.github/workflows/pytest.yaml
@@ -3,7 +3,7 @@ name: pytest
 on:
   push:
     branches:
-     - main
+     - master
     tags-ignore:
       - '**'
   pull_request:

From ae4d8a287a5cba3f5ce0217743526205e8487c36 Mon Sep 17 00:00:00 2001
From: Max van Zyl <max.p.vanzyl@gmail.com>
Date: Mon, 5 Feb 2024 18:56:27 -0500
Subject: [PATCH 4/5] Update pytest.yaml

---
 .github/workflows/pytest.yaml | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/.github/workflows/pytest.yaml b/.github/workflows/pytest.yaml
index eb5418b1..f05eac1b 100644
--- a/.github/workflows/pytest.yaml
+++ b/.github/workflows/pytest.yaml
@@ -36,7 +36,7 @@ jobs:
 
       - name: Install development version
         run: |
-          pip install .
+          pip install -v .
 
       - name: Run pytest
         uses: pavelzw/pytest-action@v2
@@ -45,4 +45,4 @@ jobs:
           emoji: true
           job-summary: true
           click-to-expand: true
-          report-title: 'Test Report'
\ No newline at end of file
+          report-title: 'Test Report'

From df8687ba27903bf80a727d29241fd2d8c45f4f12 Mon Sep 17 00:00:00 2001
From: Max van Zyl <max.p.vanzyl@gmail.com>
Date: Mon, 5 Feb 2024 19:43:52 -0500
Subject: [PATCH 5/5] Change Python versions and iodata installation

`distutils` was removed from Python 3.12. It appears as though there is some problem installing IOData with `pip install qc-iodata` on Windows OS.
---
 .github/workflows/pytest.yaml | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/.github/workflows/pytest.yaml b/.github/workflows/pytest.yaml
index f05eac1b..09b92e53 100644
--- a/.github/workflows/pytest.yaml
+++ b/.github/workflows/pytest.yaml
@@ -16,7 +16,7 @@ jobs:
     strategy:
       matrix:
         os: ["ubuntu-latest", "windows-latest"]
-        py: ["3.7", "3.9", "3.10", "3.11", "3.12"]
+        py: ["3.7", "3.9", "3.10", "3.11"]
 
     steps:
       - uses: "actions/checkout@v3"
@@ -30,9 +30,9 @@ jobs:
         run: |
           pip install --upgrade pip
           pip install pytest pytest-md pytest-emoji pytest-cov
-          pip install qc-iodata
           pip install git+https://github.com/theochem/gbasis.git@master
           pip install git+https://github.com/theochem/grid.git@master
+          pip install git+https://github.com/theochem/iodata.git@master
 
       - name: Install development version
         run: |