Merge pull request #100 from libAtoms/summary-fix

Small fixes

.travis.yml

@@ -20,10 +20,10 @@ jobs:
         - pip install -r requirements.txt
         - pip install sphinx sphinx-rtd-theme
       script:
-        - cd docs; make html
+        - cd docs_src; make html
       deploy:
         provider: pages
-        local_dir: docs/_build/html
+        local_dir: docs_src/_build/html
         skip-cleanup: true
         github-token: $GITHUB_TOKEN  # Set in the settings page of your repository, as a secure variable
         keep-history: true

abcd/frontends/commandline/commands.py

@@ -10,7 +10,8 @@
 
 @init_config
 def login(*, config, name, url, **kwargs):
-    logger.info('login args: \nconfig:{}, name:{}, url:{}, kwargs:{}'.format(config, name, url, kwargs))
+    logger.info(
+        'login args: \nconfig:{}, name:{}, url:{}, kwargs:{}'.format(config, name, url, kwargs))
     from abcd import ABCD
 
     db = ABCD.from_url(url=url)
@@ -103,14 +104,17 @@ def summary(*, db, query, print_all, bins, truncate, props, **kwargs):
 
         logging.info('property list: {}'.format(props_list))
 
+    total = db.count(query)
+    print('Total number of configurations: {}'.format(total))
+
+    if total == 0:
+        return
+
     f = Formater()
     if props_list is None:
 
-        total = db.count(query)
         props = db.count_properties(query=query)
 
-        print('Total number of configurations: {}'.format(total))
-
         labels, categories, dtypes, counts = [], [], [], []
         for k in sorted(props, key=str.lower):
             labels.append(k)
@@ -205,7 +209,8 @@ def key_delete(*, db, query, yes, keys, **kwargs):
     query += keys
 
     if not yes:
-        print('Please use --yes for deleting keys from {} configurations'.format(db.count(query=query)))
+        print('Please use --yes for deleting keys from {} configurations'.format(
+            db.count(query=query)))
         exit(1)
 
     for k in keys:
@@ -217,7 +222,8 @@ def key_delete(*, db, query, yes, keys, **kwargs):
 @init_db
 def execute(*, db, query, yes, python_code, **kwargs):
     if not yes:
-        print('Please use --yes for executing code on {} configurations'.format(db.count(query=query)))
+        print('Please use --yes for executing code on {} configurations'.format(
+            db.count(query=query)))
         exit(1)
 
     db.exec(python_code, query)
@@ -248,15 +254,18 @@ def title(self, title):
 
     def describe(self, data):
         if data['type'] == 'hist_float':
-            print('{}  count: {} min: {:11.4e} med: {:11.4e} max: {:11.4e} std: {:11.4e} var:{:11.4e}'.format(
-                data["name"], sum(data["counts"]),
-                data["min"], data["median"], data["max"],
-                data["std"], data["var"])
+            print(
+                '{}  count: {} min: {:11.4e} med: {:11.4e} max: {:11.4e} std: {:11.4e} var:{'
+                ':11.4e}'.format(
+                    data["name"], sum(data["counts"]),
+                    data["min"], data["median"], data["max"],
+                    data["std"], data["var"])
             )
 
         elif data['type'] == 'hist_int':
             print('{}  count: {} '.format(data["name"], sum(data["counts"])),
-                  'min: {:d} med: {:d} max: {:d}  '.format(int(data["min"]), int(data["median"]), int(data["max"]))
+                  'min: {:d} med: {:d} max: {:d}  '.format(int(data["min"]), int(data["median"]),
+                                                           int(data["max"]))
                   )
 
         elif data['type'] == 'hist_str':
@@ -310,7 +319,8 @@ def hist_str(self, total, counts, labels, width_hist=40):
         ratio = width_hist / max(counts)
         for label, count in zip(labels, counts):
             scale = int(ratio * count)
-            self.print('{:<{}} {:>{}d} {}'.format("▉" * scale, width_hist, count, width_count, label))
+            self.print(
+                '{:<{}} {:>{}d} {}'.format("▉" * scale, width_hist, count, width_count, label))
 
     def hist_labels(self, counts, categories, dtypes, labels, width_hist=40):
 

abcd/frontends/commandline/parser.py

@@ -25,7 +25,7 @@
 download_parser = subparsers.add_parser('download', help='download data from the database')
 download_parser.set_defaults(callback_func=commands.download)
 download_parser.add_argument('-q', '--query', action='append', help='Filtering extra quantities', default=[])
-download_parser.add_argument('-f', '--format', help='Valid ASE file format (optional)', dest='fileformat', default='')
+download_parser.add_argument('-f', '--format', help='Valid ASE file format (optional)', dest='fileformat', default='extxyz')
 download_parser.add_argument(dest='filename', help='name of the file to store the configurations', nargs='?')
 
 upload_parser = subparsers.add_parser('upload', help='upload any ase supported files to the database')

tests/database.py

@@ -33,7 +33,7 @@ def test_push(self):
             Si       0.00000000       0.00000000       0.00000000 
             """)
 
-        atoms = read(xyz, format='xyz')
+        atoms = read(xyz, format='extxyz')
         atoms.set_cell([1, 1, 1])
 
         self.abcd.destroy()