Add init print for CifEnsemble

bobleesj · Jul 9, 2024 · 45f3c61 · 45f3c61
1 parent 678ead8
commit 45f3c61
Show file tree

Hide file tree

Showing 3 changed files with 18 additions and 13 deletions.
diff --git a/src/cifkit/coordination/geometry.py b/src/cifkit/coordination/geometry.py
@@ -89,8 +89,8 @@ def compute_polyhedron_metrics(polyhedron_points, hull):
 
         return round_dict_values(data)
 
-    except Exception as e:
-        print(f"Error computing polyhedron metrics: {e}")
+    except Exception:
+        # print(f"Error computing polyhedron metrics: {e}")
         return None
 
 

diff --git a/src/cifkit/models/cif_ensemble.py b/src/cifkit/models/cif_ensemble.py
@@ -1,4 +1,5 @@
 import logging
+from click import secho
 from cifkit import Cif
 from cifkit.utils.folder import (
     move_files,
@@ -47,6 +48,7 @@ def __init__(
             cif_dir_path, add_nested_files=add_nested_files
         )
         self.file_count = len(self.file_paths)
+        secho(f"Initializing {self.file_count} Cif objects...", fg="yellow")
 
         if logging_enabled:
             self.cifs: list[Cif] = [
@@ -58,6 +60,7 @@ def __init__(
                 Cif(file_path, is_formatted=True)
                 for file_path in self.file_paths
             ]
+        secho("Finished initialization!", fg="green")
 
     def _log_info(self, message):
         """Log a formatted message if logging is enabled."""

diff --git a/test.ipynb b/test.ipynb
@@ -2,7 +2,7 @@
  "cells": [
   {
    "cell_type": "code",
-   "execution_count": 4,
+   "execution_count": 1,
    "metadata": {},
    "outputs": [
     {
@@ -12,13 +12,14 @@
       "\n",
       "CIF Preprocessing in tests/data/cif/ErCoIn_test begun...\n",
       "\n",
-      "Preprocessing tests/data/cif/ErCoIn_test/1233938.cif (1/7)\n",
-      "Preprocessing tests/data/cif/ErCoIn_test/1140826.cif (2/7)\n",
-      "Preprocessing tests/data/cif/ErCoIn_test/1234749.cif (3/7)\n",
-      "Preprocessing tests/data/cif/ErCoIn_test/1234747.cif (4/7)\n",
-      "Preprocessing tests/data/cif/ErCoIn_test/1229705.cif (5/7)\n",
-      "Preprocessing tests/data/cif/ErCoIn_test/250382.cif (6/7)\n",
-      "Preprocessing tests/data/cif/ErCoIn_test/1000761.cif (7/7)\n",
+      "Preprocessing tests/data/cif/ErCoIn_test/1233938.cif (1/8)\n",
+      "Preprocessing tests/data/cif/ErCoIn_test/1140826.cif (2/8)\n",
+      "Preprocessing tests/data/cif/ErCoIn_test/1234749.cif (3/8)\n",
+      "Preprocessing tests/data/cif/ErCoIn_test/1234747.cif (4/8)\n",
+      "Preprocessing tests/data/cif/ErCoIn_test/1229705.cif (5/8)\n",
+      "Preprocessing tests/data/cif/ErCoIn_test/250382.cif (6/8)\n",
+      "Preprocessing tests/data/cif/ErCoIn_test/454035.cif (7/8)\n",
+      "Preprocessing tests/data/cif/ErCoIn_test/1000761.cif (8/8)\n",
       "\n",
       "SUMMARY\n",
       "# of files moved to 'error_operations' folder: 0\n",
@@ -28,7 +29,8 @@
       "# of files moved to 'error_invalid_label' folder: 0\n",
       "# of files moved to 'error_others' folder: 0\n",
       "\n",
-      "{6, 7, 10, 11, 12, 13, 14, 15, 16, 17}\n"
+      "\u001b[33mInitializing 8 objects...\u001b[0m\n",
+      "\u001b[32mFinished initialization!\u001b[0m\n"
      ]
     }
    ],
@@ -41,7 +43,7 @@
     "\n",
     "\n",
     "ensemble = CifEnsemble(\"tests/data/cif/ErCoIn_test\", logging_enabled=False)\n",
-    "print(ensemble.CN_unique_values_by_min_dist_method)\n",
+    "# print(ensemble.CN_unique_values_by_min_dist_method)\n",
     "\n"
    ]
   }
@@ -62,7 +64,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.1.-1"
+   "version": "3.12.3"
   }
  },
  "nbformat": 4,