Change has value

.bumpversion.cfg

@@ -1,5 +1,5 @@
 [bumpversion]
-current_version = 0.8.8
+current_version = 0.8.9
 commit = True
 tag = False
 

CITATION.cff

@@ -20,4 +20,4 @@ url: 'https://atomrdf.pyscal.org'
 license: "MIT"
 repository-code: https://github.com/pyscal/atomRDF
 type: software
-version: 0.8.8
+version: 0.8.9

atomrdf/graph.py

@@ -632,9 +632,9 @@ def add_calculated_quantity(self, sample, propertyname, value, unit=None):
         prop = self.create_node(propertyname, CMSO.CalculatedProperty)
         self.add((sample, CMSO.hasCalculatedProperty, prop))
         self.add((prop, RDFS.label, Literal(propertyname)))
-        self.add((prop, CMSO.hasValue, Literal(value)))
+        self.add((prop, ASMO.hasValue, Literal(value)))
         if unit is not None:
-            self.add((prop, CMSO.hasUnit, URIRef(f"http://qudt.org/vocab/unit/{unit}")))
+            self.add((prop, ASMO.hasUnit, URIRef(f"http://qudt.org/vocab/unit/{unit}")))
 
     def inspect_sample(self, sample):
         """
@@ -670,8 +670,8 @@ def inspect_sample(self, sample):
             [k[2] for k in self.triples((sample, CMSO.hasCalculatedProperty, None))]
         )
         props = list([self.value(prop_node, RDFS.label) for prop_node in prop_nodes])
-        propvals = list([self.value(d, CMSO.hasValue).toPython() for d in prop_nodes])
-        units = list([self.value(d, CMSO.hasUnit).toPython() for d in prop_nodes])
+        propvals = list([self.value(d, ASMO.hasValue).toPython() for d in prop_nodes])
+        units = list([self.value(d, ASMO.hasUnit).toPython() for d in prop_nodes])
         st = []
         st.append(f"Sample with {natoms} atoms.\n")
         st.append("Material:\n")

atomrdf/network/ontology.py

@@ -106,11 +106,13 @@ def read_ontology():
     )
 
     combo.add_path(("cmso:CalculatedProperty", "asmo:hasValue", "float"))
+    #combo.add_path(("cmso:CalculatedProperty", "asmo:hasUnit", "string"))
     combo.add_path(("cmso:CalculatedProperty", "rdfs:label", "string"))
     #how to handle units?
 
     #input parameters for ASMO
     combo.add_path(("asmo:InputParameter", "rdfs:label", "string"))
+    #combo.add_path(("cmso:CalculatedProperty", "asmo:hasUnit", "string"))
     combo.add_path(("asmo:InputParameter", "asmo:hasValue", "float"))
 
     #software agent

atomrdf/network/patch.py

@@ -28,6 +28,12 @@ def patch_terms(iri, rn):
     elif iri == "http://purls.helmholtz-metadaten.de/asmo/hasValue":
         rn = ["float", "double", "int", "str"]
 
+    #elif iri == "http://purls.helmholtz-metadaten.de/asmo/hasUnit":
+    #    rn = ["str"]
+
+    #elif iri == "http://purls.helmholtz-metadaten.de/cmso/hasUnit":
+    #    rn = ["str"]
+
     elif iri == "http://www.w3.org/2000/01/rdf-schema#label":
         rn = ["str"]
 

setup.py

@@ -6,7 +6,7 @@
 
 setup(
     name='atomrdf',
-    version='0.8.8',
+    version='0.8.9',
     author='Abril Azocar Guzman, Sarath Menon',
     author_email='[email protected]',
     description='Ontology based structural manipulation and quering',

tests/test_graph.py

@@ -1,7 +1,7 @@
 import pytest
 import os
 from atomrdf import KnowledgeGraph, System
-from atomrdf.namespace import CMSO, PLDO
+from atomrdf.namespace import CMSO, PLDO, ASMO
 import shutil
 
 def test_structuregraph():
@@ -56,7 +56,7 @@ def test_add_quantity():
 		str(23),
 		unit='eV')
 	cp = s.value(sys.sample, CMSO.hasCalculatedProperty)
-	val = s.value(cp, CMSO.hasValue)
+	val = s.value(cp, ASMO.hasValue)
 	assert val.toPython() == '23'
 
 	insp = s.inspect_sample(sys.sample)