Move test data to agdreuw (#14)

* move test data to agdreuw

* fix ruff

* make pytest verbose

* Update .github/workflows/ci.yaml

* Update actions versions

* cleanup mamba

* cleanup

---------

Co-authored-by: Maximilian Scheurer <max.scheurer@me.com>

Author: apapapostolou

.github/workflows/ci.yaml

@@ -14,16 +14,14 @@ jobs:
     strategy:
       matrix:
         include:
-          - {version: '3.10', os: ubuntu-latest}
+          - {version: '3.11', os: ubuntu-latest}
     steps:
-      - uses: actions/checkout@v2
-      - uses: conda-incubator/setup-miniconda@v2
+      - uses: actions/checkout@v4
+      - uses: conda-incubator/setup-miniconda@v3
         with:
           auto-update-conda: true
           environment-file: ci_env.yml
           activate-environment: ci-env
-          miniforge-variant: Mambaforge
-          use-mamba: true
           miniforge-version: latest
           python-version: ${{ matrix.version }}
       - name: Conda info
@@ -35,7 +33,7 @@ jobs:
           pip install pyscf
       - name: Run tests
         run: |
-          pytest --rootdir=respondo --cov=respondo
+          python -m pytest respondo --cov=respondo
       - name: Run examples
         run : |
           pip install . -v
@@ -50,21 +48,19 @@ jobs:
       run:
         shell: bash -l {0}
     steps:
-      - uses: actions/checkout@v2
-      - uses: conda-incubator/setup-miniconda@v2
+      - uses: actions/checkout@v4
+      - uses: conda-incubator/setup-miniconda@v3
         with:
             auto-update-conda: true
             environment-file: ci_env.yml
             activate-environment: ci-env
-            miniforge-variant: Mambaforge
-            use-mamba: true
             miniforge-version: latest
-            python-version: 3.9
+            python-version: 3.11
       - name: Conda Info
         run: |
           conda info
           conda list
       - name: Run ruff and isort
         run: |
-          ruff respondo
-          isort -rc respondo
+          ruff check respondo
+          isort -rc respondo

respondo/conftest.py

@@ -2,7 +2,6 @@
 
 # import pytest
 
-
 # taken from adcc (written by mfherbst)
 def update_testdata(session):
     import subprocess

respondo/testdata/0_download_testdata.sh

@@ -2,7 +2,7 @@
 
 # taken from adcc repository, written by @mfherbst
 
-SOURCE="https://q-chem.de/respondo_testdata"
+SOURCE="https://wwwagdreuw.iwr.uni-heidelberg.de/respondo_test_data/0.1.0"
 DATAFILES=(
 	data_0.0.1.tar.gz
 )
@@ -17,7 +17,7 @@ echo "Updating testdata ... please wait."
 download() {
 	if which wget &> /dev/null; then
 	    echo $@
-		wget -w 1 -qN --show-progress $@
+		wget -w 1 -qN --show-progress --no-check-certificate $@
 	else
 		echo "wget not installed" >&2
 		exit 1