Several fixies to correct path

metainfo.json

@@ -8,7 +8,7 @@
   "description": "In this tutorial two clustering methods, namely unsupervised k-means and supervised deep-aa, will be used to extract proto- and archetypes, respectively, along with corresponding clusters. The set of proto- or archetypes can be used as a substantially reduced training set for Single-Task SISSO, which outperforms random selection, while the corresponding clusters allow for an educated material2task-assignment of all training and test materials for Multi-Task SISSO, whose training on the whole training set outperforms corresponding training of Single-Task SISSO.",
   "url": "https://gitlab.mpcdf.mpg.de/nomad-lab/proto_archetype_clustering_sisso",
   "link": "https://analytics-toolkit.nomad-coe.eu/hub/user-redirect/notebooks/tutorials/proto_archetype_clustering_sisso.ipynb",
-  "link_public": "https://analytics-toolkit.nomad-coe.eu/public/user-redirect/notebooks/tutorials/proto_archetype_sisso.ipynb",
+  "link_public": "https://analytics-toolkit.nomad-coe.eu/public/user-redirect/notebooks/tutorials/proto_archetype_clustering_sisso.ipynb",
   "updated": "2021-12-20",
   "flags":{
     "featured": false,

proto_archetype_clustering_sisso.ipynb

 {
  "cells": [
   {
-   "cell_type": "code",
-   "execution_count": 1,
+   "cell_type": "markdown",
    "metadata": {
     "ExecuteTime": {
-     "end_time": "2022-01-03T11:19:01.134826Z",
-     "start_time": "2022-01-03T11:19:01.078381Z"
+     "end_time": "2022-01-04T18:23:47.415171Z",
+     "start_time": "2022-01-04T18:23:47.405311Z"
     }
    },
-   "outputs": [
-    {
-     "ename": "ModuleNotFoundError",
-     "evalue": "No module named 'daa_luigi'",
-     "output_type": "error",
-     "traceback": [
-      "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
-      "\u001b[0;31mModuleNotFoundError\u001b[0m                       Traceback (most recent call last)",
-      "\u001b[0;32m<ipython-input-1-3fa56a5b2bd1>\u001b[0m in \u001b[0;36m<module>\u001b[0;34m\u001b[0m\n\u001b[0;32m----> 1\u001b[0;31m \u001b[0;32mfrom\u001b[0m \u001b[0mcluster_based_sisso\u001b[0m \u001b[0;32mimport\u001b[0m \u001b[0mPrimarySpaceParams\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0mDerivedSpaceParams\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0mMyKmeans\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0mMyDeepAA\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0mMySisso\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0mRepr2Members\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0mExecutionType\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m      2\u001b[0m \u001b[0;32mfrom\u001b[0m \u001b[0mcopy\u001b[0m \u001b[0;32mimport\u001b[0m \u001b[0mcopy\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m      3\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m      4\u001b[0m \u001b[0mdata_csvpath\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;34m\"./data/cluster_based_sisso/cubic_perovskites.csv\"\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m      5\u001b[0m \u001b[0minterm_results_path\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;32mNone\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
-      "\u001b[0;32m~/Desktop/cluster_based_sisso/cluster_based_sisso/__init__.py\u001b[0m in \u001b[0;36m<module>\u001b[0;34m\u001b[0m\n\u001b[1;32m      2\u001b[0m \u001b[0;32mfrom\u001b[0m \u001b[0mtyping_extensions\u001b[0m \u001b[0;32mimport\u001b[0m \u001b[0mLiteral\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m      3\u001b[0m \u001b[0;32mimport\u001b[0m \u001b[0mjson\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0mre\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m----> 4\u001b[0;31m \u001b[0;32mimport\u001b[0m \u001b[0mdaa_luigi\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m      5\u001b[0m \u001b[0;32mfrom\u001b[0m \u001b[0mcommon_functions\u001b[0m \u001b[0;32mimport\u001b[0m \u001b[0mExecutionFolder\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0mraise_exception\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0mas_inputs\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m      6\u001b[0m \u001b[0;32mfrom\u001b[0m \u001b[0mcopy\u001b[0m \u001b[0;32mimport\u001b[0m \u001b[0mcopy\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
-      "\u001b[0;31mModuleNotFoundError\u001b[0m: No module named 'daa_luigi'"
-     ]
+   "source": [
+    "<img  src=\"assets/proto_archetype_clustering_sisso/header.jpg\" width=\"900\"> "
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "<img  style=\"float: left;\" src=\"assets/proto_archetype_clustering_sisso/logo_NOMAD.png\" width=300>\n",
+    "<img  style=\"float: right;\" src=\"assets/proto_archetype_clustering_sisso/logo_MPG.png\" width=170> "
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-01-04T20:19:13.524952Z",
+     "start_time": "2022-01-04T20:19:13.465705Z"
     }
-   ],
+   },
+   "outputs": [],
    "source": [
-    "from cluster_based_sisso import PrimarySpaceParams,DerivedSpaceParams,MyKmeans,MyDeepAA,MySisso,Repr2Members,ExecutionType\n",
+    "from proto_archetype_clustering_sisso import PrimarySpaceParams,DerivedSpaceParams,MyKmeans,MyDeepAA,MySisso,Repr2Members,ExecutionType\n",
     "from copy import copy\n",
     "\n",
-    "data_csvpath = \"./data/cluster_based_sisso/cubic_perovskites.csv\"\n",
+    "data_csvpath = \"./data/proto_archetype_clustering_sisso/cubic_perovskites.csv\"\n",
     "interm_results_path = None\n",
     "\n",
     "basic_params = PrimarySpaceParams(data_csvpath,\"lat\").deterministic()\n",
+%% Cell type:markdown id: tags:
+
+<img  src="assets/proto_archetype_clustering_sisso/header.jpg" width="900">
+
+%% Cell type:markdown id: tags:
+
+<img  style="float: left;" src="assets/proto_archetype_clustering_sisso/logo_NOMAD.png" width=300>
+<img  style="float: right;" src="assets/proto_archetype_clustering_sisso/logo_MPG.png" width=170>
+
 %% Cell type:code id: tags:
 
 ``` python
-from cluster_based_sisso import PrimarySpaceParams,DerivedSpaceParams,MyKmeans,MyDeepAA,MySisso,Repr2Members,ExecutionType
+from proto_archetype_clustering_sisso import PrimarySpaceParams,DerivedSpaceParams,MyKmeans,MyDeepAA,MySisso,Repr2Members,ExecutionType
 from copy import copy
 
-data_csvpath = "./data/cluster_based_sisso/cubic_perovskites.csv"
+data_csvpath = "./data/proto_archetype_clustering_sisso/cubic_perovskites.csv"
 interm_results_path = None
 
 basic_params = PrimarySpaceParams(data_csvpath,"lat").deterministic()
 primary_space_params = copy(basic_params)
 derived_space_params = DerivedSpaceParams(**basic_params._asdict())
 sisso_exe_params = copy(derived_space_params)
 
 kmeans_prim_30 = MyKmeans(primary_space_params,30)
 kmeans_der_30 = MyKmeans(derived_space_params,30)
 deppaa_5 = MyDeepAA(primary_space_params,1,1,1,1,4,500)
 
 ssisso_km_prim_30 = MySisso(sisso_exe_params,kmeans_prim_30,"singletask_on_representatives")
 msisso_km_der_30 = MySisso(sisso_exe_params,kmeans_der_30,"multitask_on_all")
 ssisso_deepaa_5 = MySisso(sisso_exe_params,deppaa_5,"singletask_on_representatives")
 ```
 
-%%%% Output: error
-
-    ---------------------------------------------------------------------------
-    ModuleNotFoundError                       Traceback (most recent call last)
-    <ipython-input-1-3fa56a5b2bd1> in <module>
-    ----> 1 from cluster_based_sisso import PrimarySpaceParams,DerivedSpaceParams,MyKmeans,MyDeepAA,MySisso,Repr2Members,ExecutionType
-          2 from copy import copy
-          3
-          4 data_csvpath = "./data/cluster_based_sisso/cubic_perovskites.csv"
-          5 interm_results_path = None
-    ~/Desktop/cluster_based_sisso/cluster_based_sisso/__init__.py in <module>
-          2 from typing_extensions import Literal
-          3 import json,re
-    ----> 4 import daa_luigi
-          5 from common_functions import ExecutionFolder,raise_exception,as_inputs
-          6 from copy import copy
-    ModuleNotFoundError: No module named 'daa_luigi'
-
 %% Cell type:code id: tags:
 
 ``` python
 ```

setup.py

@@ -5,7 +5,7 @@ with open('metainfo.json') as file:
     metainfo = json.load(file)
 
 setup(
-    name='cluster_based_sisso',
+    name='proto_archetype_clustering_sisso',
     version='1.0',
     author=', '.join(metainfo['authors']),
     author_email=metainfo['email'],
@@ -13,5 +13,5 @@ setup(
     description=metainfo['title'],
     long_description=metainfo['description'],
     packages=find_packages(),
-    install_requires=['sissopp', 'tensorflow','numpy','pandas','scipy','scikit-learn','seaborn','toml'],
+    install_requires=['tensorflow','numpy','pandas','scipy','scikit-learn','seaborn','toml'],
 )