From 68651c429530f529bed78a95a0db0d08aed08b31 Mon Sep 17 00:00:00 2001
From: "Haoyu (Daniel)" <yanghaoyu97@outlook.com>
Date: Wed, 4 Dec 2024 11:50:44 +0800
Subject: [PATCH] simplify venv preparation

---
 .github/workflows/test.yml | 27 ++++++++++++++++-----------
 1 file changed, 16 insertions(+), 11 deletions(-)

diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
index b99a03c..e11db49 100644
--- a/.github/workflows/test.yml
+++ b/.github/workflows/test.yml
@@ -12,9 +12,6 @@ permissions:
 
 jobs:
   test:
-    defaults:
-      run:
-        shell: bash -l {0}  # enables conda/mamba env activation by reading bash profile
     strategy:
       fail-fast: false
       matrix:
@@ -33,11 +30,19 @@ jobs:
 
       - name: Set up micromamba
         uses: mamba-org/setup-micromamba@main
-
-      - name: Create mamba environment
-        run: |
-          micromamba create -n venv python=${{ matrix.python-version }} --yes
-          micromamba install -n venv -c conda-forge enumlib packmol bader openbabel openff-toolkit --yes
+        with:
+          environment-name: matgenb
+          init-shell: bash  # TODO: is this needed? (might be default)
+          condarc: |
+            channels:
+              - conda-forge
+          create-args: >-
+            python=${{ matrix.python-version }}
+            enumlib
+            packmol
+            bader
+            openbabel
+            openff-toolkit
 
       - name: Install uv
         uses: astral-sh/setup-uv@v4
@@ -46,11 +51,11 @@ jobs:
 
       - name: Install dependencies
         run: |
-          micromamba activate venv
+          # micromamba activate matgenb
           uv pip install --upgrade -r requirements-ci.txt
 
-      - name: pytest
+      - name: Run pytest
         run: |
-          micromamba activate venv
+          # micromamba activate matgenb
           cd notebooks
           pytest --ignore-glob=*notest.ipynb --nbmake .