update notebook

Author: srmnitc

docs/source/pyscal.rst

@@ -12,7 +12,7 @@ module. The original pybind11 definitions of Atom and System can be found in :mo
 and :mod:`~pyscal.csystem` respectively.
 
 
-.. automodule:: pyscal.core
+.. automodule:: pyscal3.core
    :members:
    :undoc-members:
    :show-inheritance:

examples/01_getting_started.ipynb

@@ -31,7 +31,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "from pyscal import System"
+    "from pyscal3 import System"
    ]
   },
   {
@@ -128,7 +128,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "from pyscal import Atoms"
+    "from pyscal3 import Atoms"
    ]
   },
   {
@@ -149,7 +149,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 8,
+   "execution_count": 6,
    "id": "c66944d1-6c43-45ca-80ce-b4c2e45b6af7",
    "metadata": {},
    "outputs": [],
@@ -167,7 +167,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 9,
+   "execution_count": 7,
    "id": "56612102-1171-4aad-a3dd-b8daa20ecc46",
    "metadata": {},
    "outputs": [],
@@ -185,7 +185,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 11,
+   "execution_count": 8,
    "id": "beb3ab82-2dd5-428e-ad71-058d2163105b",
    "metadata": {},
    "outputs": [
@@ -195,7 +195,7 @@
        "[[0, 0, 0], [0.5, 0.5, 0.5]]"
       ]
      },
-     "execution_count": 11,
+     "execution_count": 8,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -214,7 +214,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 12,
+   "execution_count": 9,
    "id": "c99c4dbe-027b-4c2f-bb7b-84d2147d9982",
    "metadata": {},
    "outputs": [
@@ -224,7 +224,7 @@
        "dict_keys(['positions', 'ids', 'ghost', 'types', 'species', 'mask_1', 'mask_2', 'condition', 'head'])"
       ]
      },
-     "execution_count": 12,
+     "execution_count": 9,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -267,7 +267,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 13,
+   "execution_count": 10,
    "id": "cc239692-8225-4c81-9192-51f4b919d75b",
    "metadata": {},
    "outputs": [],
@@ -286,7 +286,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 14,
+   "execution_count": 11,
    "id": "f95d8575-ff10-4169-ac03-4b52a76ecbd7",
    "metadata": {},
    "outputs": [],
@@ -296,7 +296,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 16,
+   "execution_count": 12,
    "id": "4b163d62-f7be-4089-8d93-beb6137ee039",
    "metadata": {},
    "outputs": [
@@ -310,7 +310,7 @@
        " [1.61271, -5.30872, -7.68795]]"
       ]
      },
-     "execution_count": 16,
+     "execution_count": 12,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -329,7 +329,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 17,
+   "execution_count": 13,
    "id": "e339a839-8ff8-4130-8942-4b1d68765c74",
    "metadata": {},
    "outputs": [],
@@ -339,7 +339,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 18,
+   "execution_count": 14,
    "id": "528575cd-480b-4f33-90b6-3befed985a20",
    "metadata": {},
    "outputs": [],
@@ -357,7 +357,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 19,
+   "execution_count": 15,
    "id": "1be7d3d2-7eb1-4b46-bf80-a3ab7764d7f6",
    "metadata": {},
    "outputs": [
@@ -411,8 +411,8 @@
        "\n",
        "If `custom_keys` are provided, this extra information is read in from input files if\n",
        "available. This information is can be accessed directly as `self.atoms['customkey']`\n",
-       "\u001b[0;31mFile:\u001b[0m      ~/miniconda3/envs/pyscal-test/lib/python3.10/site-packages/pyscal/core.py\n",
-       "\u001b[0;31mType:\u001b[0m      method\n"
+       "\u001b[0;31mFile:\u001b[0m      ~/miniconda3/envs/rdf-wf-2/lib/python3.10/site-packages/pyscal3-3.0.1-py3.10-linux-x86_64.egg/pyscal3/core.py\n",
+       "\u001b[0;31mType:\u001b[0m      method"
       ]
      },
      "metadata": {},
@@ -448,7 +448,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.10.6"
+   "version": "3.10.11"
   }
  },
  "nbformat": 4,