Adjusting testing

.github/workflows/build_conda.yml

@@ -39,9 +39,9 @@ jobs:
       - name: Build
         run: |
           rm pyproject.toml
-          conda install conda-build
+          conda install conda-build conda-verify
           conda install -c ifilot pyqint pylebedev
-          conda install -c conda-forge tqdm
+          conda install -c conda-forge tqdm mendeleev pytest
           conda build . --output-folder conda-bld/
       - name: Archive packages
         uses: actions/upload-artifact@v3
@@ -56,7 +56,7 @@ jobs:
     runs-on: ubuntu-latest
     environment:
       name: anaconda
-      url: https://anaconda.org/ifilot/pyqint
+      url: https://anaconda.org/ifilot/pydft
     steps:
       - name: Checkout repo
         uses: actions/checkout@v3

README.md

@@ -3,7 +3,7 @@
 [![build](https://github.com/ifilot/pydft/actions/workflows/build_pypi.yml/badge.svg)](https://github.com/ifilot/pydft/actions/workflows/build_pypi.yml)
 [![build](https://github.com/ifilot/pydft/actions/workflows/build_conda.yml/badge.svg)](https://github.com/ifilot/pydft/actions/workflows/build_conda.yml)
 [![Anaconda-Server Badge](https://anaconda.org/ifilot/pydft/badges/version.svg)](https://anaconda.org/ifilot/pydft)
-[![PyPI](https://img.shields.io/pypi/v/pydft?color=green)](https://pypi.org/project/pytessel/)
+[![PyPI](https://img.shields.io/pypi/v/pydft?color=green)](https://pypi.org/project/pydft/)
 [![License: GPL v3](https://img.shields.io/badge/License-GPLv3-blue.svg)](https://www.gnu.org/licenses/gpl-3.0)
 
 > [!NOTE]  

meta.yaml

@@ -22,17 +22,23 @@ requirements:
     - python>=3.9
     - scipy
     - numpy
+    - conda-forge::mendeleev
+    - ifilot::pyqint
+    - ifilot::pylebedev
 
 test:
   requires:
     - numpy
-    - nose
     - scipy
-    - conda
-    - packaging
-    - python>=3.9
+    - setuptools
+    - pytest
+    - conda-forge::mendeleev
+    - ifilot::pyqint
+    - ifilot::pylebedev
   source_files:
     - tests/*.py
+  commands:
+    - pytest
 
 about:
   home: https://github.com/ifilot/pydft

tests/test_bragg_slater.py

@@ -1,5 +1,11 @@
 import unittest
+import sys
+import os
 import numpy as np
+
+# add a reference to load the pyDFT module
+sys.path.append(os.path.join(os.path.dirname(__file__), '..'))
+
 from pydft import MoleculeBuilder, MolecularGrid
 
 class TestCustomBasisSet(unittest.TestCase):

tests/test_custom_basisset.py

@@ -1,5 +1,11 @@
 import unittest
+import sys
+import os
 import numpy as np
+
+# add a reference to load the pyDFT module
+sys.path.append(os.path.join(os.path.dirname(__file__), '..'))
+
 from pydft import MoleculeBuilder, DFT
 from pyqint import cgf
 

tests/test_dft.py

@@ -1,5 +1,11 @@
 import unittest
+import sys
+import os
 import numpy as np
+
+# add a reference to load the pyDFT module
+sys.path.append(os.path.join(os.path.dirname(__file__), '..'))
+
 from pydft import MoleculeBuilder, DFT
 
 class TestDFT(unittest.TestCase):

tests/test_energy_decomposition.py

@@ -1,10 +1,9 @@
-# -*- coding: utf-8 -*-
-
-import numpy as np
 import unittest
-import sys, os
+import sys
+import os
+import numpy as np
 
-# add a reference to load the PyPWDFT module
+# add a reference to load the pyDFT module
 sys.path.append(os.path.join(os.path.dirname(__file__), '..'))
 
 from pydft import DFT, MoleculeBuilder

tests/test_moleculargrid.py

@@ -1,8 +1,12 @@
-# -*- coding: utf-8 -*-
+import unittest
+import sys
+import os
+import numpy as np
+
+# add a reference to load the pyDFT module
+sys.path.append(os.path.join(os.path.dirname(__file__), '..'))
 
 from pydft import MoleculeBuilder, MolecularGrid
-import numpy as np
-import unittest
 
 class TestMolecularGrid(unittest.TestCase):
     """

tests/test_normalization.py

@@ -1,5 +1,11 @@
 import unittest
+import sys
+import os
 import numpy as np
+
+# add a reference to load the pyDFT module
+sys.path.append(os.path.join(os.path.dirname(__file__), '..'))
+
 from pydft import MoleculeBuilder, DFT
 
 class TestNormalization(unittest.TestCase):

tests/test_version.py

@@ -1,4 +1,11 @@
 import unittest
+import sys
+import os
+import numpy as np
+
+# add a reference to load the pyDFT module
+sys.path.append(os.path.join(os.path.dirname(__file__), '..'))
+
 import pydft
 
 class TestVersion(unittest.TestCase):

tests/test_xc.py

@@ -1,7 +1,13 @@
 import unittest
-from pydft import MoleculeBuilder, DFT
+import sys
+import os
 import numpy as np
 
+# add a reference to load the pyDFT module
+sys.path.append(os.path.join(os.path.dirname(__file__), '..'))
+
+from pydft import MoleculeBuilder, DFT
+
 class TestXC(unittest.TestCase):
 
     def test_svwn5(self):