Merge pull request #62 from pyscal/switch_to_toml

Switch to toml

.github/workflows/deploy.yml

@@ -19,12 +19,11 @@ jobs:
     - name: Install dependencies
       run: >-
         python -m pip install --user --upgrade setuptools wheel
-    - name: Convert dependencies
-      run: >-
-        sed -i 's/==/>=/g' setup.py; cat setup.py
+        pip install -e .
+        pip install build
     - name: Build
       run: >-
-        python setup.py sdist bdist_wheel
+        python -m build
     - name: Publish distribution 📦 to PyPI
       if: startsWith(github.event.ref, 'refs/tags') || github.event_name == 'release'
       uses: pypa/gh-action-pypi-publish@master

pyproject.toml

@@ -0,0 +1,43 @@
+[build-system]
+requires = ["setuptools >= 61.0"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = 'pyscal_rdf'
+version = '0.1.6'
+authors = [
+  {name = "Abril Azocar Guzman", email = "a.azocar.guzman@fz-juelich.de"},
+  {name = "Sarath Menon", email = "sarath.menon@pyscal.org"},
+]
+maintainers = [
+  {name = "Sarath Menon", email = "sarath.menon@pyscal.org"}
+]
+description = 'Ontology based structural manipulation and quering'
+readme = "README.md"
+license = {text = "MIT License"}
+keywords = ["ontology", "research-data-management", "rdm", "computational-materials-science", "atomic-simulation", "atomic-structures"]
+classifiers=[
+    'Programming Language :: Python :: 3'
+]
+dependencies=['numpy', 
+			'ase', 
+			'rdflib', 
+    		'pyyaml', 
+    		'graphviz', 
+    		'networkx', 
+    		'ipycytoscape', 
+    		'pyscal3', 
+    		'spglib',
+]
+requires-python = ">=3.9,<3.12"
+
+[project.urls]
+Homepage = "https://pyscal.org"
+Documentation = "https://rdf.pyscal.org"
+Repository = "https://github.com/pyscal/pyscal_rdf"
+
+[tool.setuptools.packages.find]
+where = ["pyscal_rdf/data"]
+
+[tool.setuptools.package-data]
+mypkg = ["*.owl", "*.yml"]

pyscal_rdf/network/network.py

@@ -235,7 +235,7 @@ def create_query(self, source, destinations, condition=None, enforce_types=True)
         #now add corresponding triples
         for destination in destination_names:
             for triple in all_triplets[destination]:
-                print(triple)
+                #print(triple)
                 query.append("    ?%s %s ?%s ."%(self.strip_name(triple[0]), 
                                                  triple[1], 
                                                  self.strip_name(triple[2])))