Merge pull request #128 from pyscal/add_metadata_objects

update jobdict

.bumpversion.cfg

@@ -1,5 +1,5 @@
 [bumpversion]
-current_version = 0.8.14
+current_version = 0.8.15
 commit = True
 tag = False
 

CITATION.cff

@@ -19,4 +19,4 @@ url: 'https://atomrdf.pyscal.org'
 license: "MIT"
 repository-code: https://github.com/pyscal/atomRDF
 type: software
-version: 0.8.14
+version: 0.8.15

atomrdf/workflow/jobdict.yml

@@ -0,0 +1,43 @@
+sample:
+  initial: string-id
+  final: string-id
+structure:
+  initial: System obj
+  final: System obj 
+intermediate: False
+method: MolecularStatics/MolecularDynamics/DensityFunctionalTheory/EquationOfState/QuasiHarmonicModel
+path: job path folder
+dof:
+  - AtomicPosition
+  - CellVolume
+  - CellShape
+inputs:
+  - label:
+    unit:
+    value:
+outputs:
+  - label:
+    unit:
+    value:
+workflow_manager:
+  uri:
+software:
+  - uri:
+    label:
+
+#special keys
+#DFT
+encut:
+kpoint_grid:
+kpoint_type:
+xc_functional:
+
+#MD
+ensemble: CanonicalEnsemble/MicrocanonicalEnsemble/IsothermalIsobaricEnsemble/IsoenthalpicIsobaricEnsemble/GrandCanonicalEnsemble
+temperature:
+pressure:
+potential:
+  type:
+  uri:
+  label:
+

setup.py

@@ -6,7 +6,7 @@
 
 setup(
     name='atomrdf',
-    version='0.8.14',
+    version='0.8.15',
     author='Abril Azocar Guzman, Sarath Menon',
     author_email='sarath.menon@pyscal.org',
     description='Ontology based structural manipulation and quering',