Merge branch 'master' of gitlab.mpcdf.mpg.de:nomad-lab/analytics-error-estimates

error_estimates.ipynb

@@ -224,7 +224,11 @@
   },
   {
    "cell_type": "code",
+<<<<<<< HEAD
    "execution_count": 4,
+=======
+   "execution_count": 1,
+>>>>>>> 80d3f4635e3f73ca2c358013a778f8df5c7c722c
    "metadata": {
     "ExecuteTime": {
      "end_time": "2021-01-13T11:27:50.149504Z",
@@ -264,7 +268,11 @@
   },
   {
    "cell_type": "code",
+<<<<<<< HEAD
    "execution_count": 17,
+=======
+   "execution_count": 2,
+>>>>>>> 80d3f4635e3f73ca2c358013a778f8df5c7c722c
    "metadata": {
     "ExecuteTime": {
      "end_time": "2021-01-13T11:31:48.461706Z",
@@ -469,7 +477,11 @@
   },
   {
    "cell_type": "code",
+<<<<<<< HEAD
    "execution_count": 6,
+=======
+   "execution_count": 3,
+>>>>>>> 80d3f4635e3f73ca2c358013a778f8df5c7c722c
    "metadata": {
     "ExecuteTime": {
      "end_time": "2021-01-13T11:35:48.811349Z",
@@ -529,7 +541,11 @@
   },
   {
    "cell_type": "code",
+<<<<<<< HEAD
    "execution_count": 7,
+=======
+   "execution_count": 4,
+>>>>>>> 80d3f4635e3f73ca2c358013a778f8df5c7c722c
    "metadata": {
     "ExecuteTime": {
      "end_time": "2021-01-13T11:28:01.920749Z",
@@ -612,7 +628,11 @@
   },
   {
    "cell_type": "code",
+<<<<<<< HEAD
    "execution_count": 8,
+=======
+   "execution_count": 5,
+>>>>>>> 80d3f4635e3f73ca2c358013a778f8df5c7c722c
    "metadata": {
     "ExecuteTime": {
      "end_time": "2021-01-13T11:28:01.930553Z",
@@ -632,7 +652,11 @@
        "<IPython.core.display.Image object>"
       ]
      },
+<<<<<<< HEAD
      "execution_count": 8,
+=======
+     "execution_count": 5,
+>>>>>>> 80d3f4635e3f73ca2c358013a778f8df5c7c722c
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -671,7 +695,11 @@
   },
   {
    "cell_type": "code",
+<<<<<<< HEAD
    "execution_count": 9,
+=======
+   "execution_count": 6,
+>>>>>>> 80d3f4635e3f73ca2c358013a778f8df5c7c722c
    "metadata": {
     "ExecuteTime": {
      "end_time": "2021-01-13T11:28:01.940460Z",
@@ -691,7 +719,11 @@
        "<IPython.core.display.Image object>"
       ]
      },
+<<<<<<< HEAD
      "execution_count": 9,
+=======
+     "execution_count": 6,
+>>>>>>> 80d3f4635e3f73ca2c358013a778f8df5c7c722c
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -911,7 +943,11 @@
   },
   {
    "cell_type": "code",
+<<<<<<< HEAD
    "execution_count": 10,
+=======
+   "execution_count": 7,
+>>>>>>> 80d3f4635e3f73ca2c358013a778f8df5c7c722c
    "metadata": {
     "ExecuteTime": {
      "end_time": "2021-01-13T11:28:01.952273Z",
@@ -2083,7 +2119,11 @@
   },
   {
    "cell_type": "code",
+<<<<<<< HEAD
    "execution_count": 11,
+=======
+   "execution_count": 8,
+>>>>>>> 80d3f4635e3f73ca2c358013a778f8df5c7c722c
    "metadata": {
     "ExecuteTime": {
      "end_time": "2021-01-13T11:43:33.606375Z",
@@ -2744,7 +2784,11 @@
   },
   {
    "cell_type": "code",
+<<<<<<< HEAD
    "execution_count": 12,
+=======
+   "execution_count": 9,
+>>>>>>> 80d3f4635e3f73ca2c358013a778f8df5c7c722c
    "metadata": {
     "ExecuteTime": {
      "end_time": "2021-01-13T11:49:02.189517Z",
@@ -3375,7 +3419,11 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
+<<<<<<< HEAD
    "version": "3.8.5"
+=======
+   "version": "3.7.3"
+>>>>>>> 80d3f4635e3f73ca2c358013a778f8df5c7c722c
   },
   "toc": {
    "base_numbering": 1,

metainfo.json

@@ -24,10 +24,7 @@
 	"Elemental solids"
     ],
     "application_section": [
-      "Error estimates"
-    ],
-    "application_system": [
-      ""
+     "Timely artificial-intelligence applications to Materials Science"
     ],
     "category": [
       "Demo"

setup.py

+import json
+from setuptools import setup, find_packages
+
+with open('metainfo.json') as file:
+    metainfo = json.load(file)
+
+setup(
+    name='error_estimates',
+    version='1.0',
+    author=', '.join(metainfo['authors']),
+    author_email=metainfo['email'],
+    url=metainfo['url'],
+    description=metainfo['title'],
+    long_description=metainfo['description'],
+    packages=find_packages(),
+    install_requires=['numpy', 'matplotlib', 'nglview', 'ase', 'bokeh'],
+)