apps reconsiderations

Author: blokhin

tilde/apps/N/N.py

@@ -0,0 +1,48 @@
+'''
+An example of using Tilting module with ASE
+'''
+
+from ase.lattice.spacegroup import crystal
+
+import set_path
+from tilde.core.settings import settings
+from tilde.core.api import API
+from tilde.parsers import Output
+
+
+crystal_obj = crystal(
+    ('Sr', 'Ti', 'O', 'O'),
+    basis=[(0, 0.5, 0.25), (0, 0, 0), (0, 0, 0.25), (0.255, 0.755, 0)],
+    spacegroup=140, cellpar=[5.511, 5.511, 7.796, 90, 90, 90],
+    primitive_cell=True
+)
+
+settings['skip_unfinished'], settings['skip_notenergy'] = False, False
+work = API(settings)
+
+searched_category = (8, 'perovskite')       # defined in /init-data.sql
+searched_category_id = None                 # defined in hierarchy
+found = False
+for cid, series in work.hierarchy_values.iteritems():
+    if found: break
+    elif cid == searched_category[0]:
+        for num, name in series.iteritems():
+            if name == searched_category[1]:
+                found, searched_category_id = True, num
+                break
+else: raise RuntimeError("Cannot determine the category id in the hierarchy!")
+
+virtual_calc = Output() # we always consider "calculation" while using tilde
+virtual_calc.structures = [ crystal_obj ]
+virtual_calc, error = work.classify(virtual_calc)
+if error:
+    raise RuntimeError(error)
+
+virtual_calc = work.postprocess(virtual_calc)
+is_perovskite = searched_category_id in virtual_calc.info['tags']
+
+print "Object:", virtual_calc.info['standard']
+print "Is perovskite?", is_perovskite
+if is_perovskite:
+    print virtual_calc.apps
+    #print "Extracted tilting is:", virtual_calc.apps['perovskite_tilting']['data']