Merge pull request #48 from tachyontraveler/restful_v1

REST query improvement, Changelog update, version indicator

CHANGELOG.md

@@ -12,6 +12,11 @@ qmpy changelog
     - Serialized DFT data availability with both default [OQMD](http://oqmd.org/static/docs/models.html) and [OPTiMaDe](http://www.optimade.org/) specified keyword-sets. 
     - [Lark Parser](https://lark-parser.readthedocs.io/en/latest/) to convert raw queries to logical Django Queries
     - Pagination is implemented while retreiving RESTful query results
+- Spglib upgraded to >1.9
+    - Removed dependency on pyspglib since it is no longer maintained by its developer(s)
+    - Significant changes to the internal implementation of Structure model, even though it's not expected to be affect the end-user
+- More unit tests
+    - duplicate entry detection, structure transformations
 - Change in UI of the landing page
     - Removed the on-the-fly calculations of # of entries while loading the oqmd.org main page
     - Removed the twitter based phase lookup instructions since it's no longer operational

qmpy/__init__.py

@@ -18,6 +18,8 @@
 
 import django.core.exceptions as de
 
+__version__ = 'qmpy version = 1.3'
+
 INSTALL_PATH = os.path.abspath(os.path.dirname(__file__))
 sys.path = [os.path.join(INSTALL_PATH, 'qmpy', 'db')] + sys.path
 

qmpy/rester/qmpy_rester.py

@@ -56,7 +56,7 @@ def get_oqmd_phases(self, verbose=True, **kwargs):
             if k in kwargs_list:
                 url_args.append('%s=%s' %(k, kwargs[k]))
             elif k in filter_list:
-                if '>' in kwargs[k] or '<' in kwargs[k]:
+                if '>' in kwargs[k] or '<' in kwargs[k] or '!' in kwargs[k]:
                     filter_args.append('%s%s' %(k, kwargs[k]))
                 else:
                     filter_args.append('%s=%s' %(k, kwargs[k]))

qmpy/utils/oqmd_optimade/QueryLarkDjangoParser.py

@@ -41,7 +41,7 @@ def parse(self, filter_):
             self.filter = filter_
             return self.tree
         except Exception as e:
-            #print(e)
+        #    print(e)
             return
 
     def __repr__(self):
@@ -70,16 +70,16 @@ def gt(self,a,b):
         return Q(**{a+'__gt':b})
 
     def ge(self,a,b):
-        return Q(**{a+'__ge':b})
+        return Q(**{a+'__gte':b})
 
     def lt(self,a,b):
         return Q(**{a+'__lt':b})
 
     def le(self,a,b):
-        return Q(**{a+'__le':b})
+        return Q(**{a+'__lte':b})
 
     def ne(self,a,b):
-        return Q(**{a+'__ne':b})
+        return ~Q(**{a:b})
 
     def not_(self,a):
         return ~a