diff --git a/error_estimates.ipynb b/error_estimates.ipynb index a1900d47f40c4cc4f1f69dedd701de39ba2ab662..57552c8a7197995ad680b6fa8c33ac8d362a804e 100644 --- a/error_estimates.ipynb +++ b/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, diff --git a/metainfo.json b/metainfo.json index ff35c4f3b69130744fead86702775139473b3fb5..0265ec198d1a224d9563ca25e294ae8d7c493333 100644 --- a/metainfo.json +++ b/metainfo.json @@ -24,10 +24,7 @@ "Elemental solids" ], "application_section": [ - "Error estimates" - ], - "application_system": [ - "" + "Timely artificial-intelligence applications to Materials Science" ], "category": [ "Demo" diff --git a/setup.py b/setup.py new file mode 100644 index 0000000000000000000000000000000000000000..f391482d1e811a78568d8adb99a5ec1383a76526 --- /dev/null +++ b/setup.py @@ -0,0 +1,17 @@ +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'], +)