Merge in Victor's experiments (#10)

* Batch v2 + summary resusts candidates in README + results as json * WIP development of searching campaign * Tweak campaign * Add developments from train journey * Some more refactoring and adding first tests * More refactoring and linting * Install optimade from github * Update tests * Download naccarato dataset in CI * smaller kpoints grid * Some acquisition functions + v4 dielectric calculation v1 candidates * Add gitignore * Removed unecessary metadata line * Add first wave of results from human guided and fake active learning --------- Co-authored-by: Victor Trinquet <victor.trinquet@uclouvain.be>
modl-uclouvain · Feb 9, 2024 · 6a13d6a · 6a13d6a
1 parent f9673e5
commit 6a13d6a
Show file tree

Hide file tree

Showing 221 changed files with 2,488,410 additions and 10 deletions.
diff --git a/.gitignore b/.gitignore
@@ -58,3 +58,10 @@ venv/
 ENV/
 .matplotlibrc
 matplotlibrc
+
+# data
+
+*pkl*
+*mdd*
+*mod.*
+*json*
diff --git a/artificial/.ipynb_checkpoints/v0-checkpoint.ipynb b/artificial/.ipynb_checkpoints/v0-checkpoint.ipynb
diff --git a/artificial/.ipynb_checkpoints/v1-checkpoint.ipynb b/artificial/.ipynb_checkpoints/v1-checkpoint.ipynb
diff --git a/artificial/acquilib.py b/artificial/acquilib.py
@@ -0,0 +1,6 @@
+# Exploration - highest uncertainties
+def exploration(predictions, uncertainties, **kwargs):
+    unc = uncertainties.copy()
+    target = unc.columns.values
+    unc['score'] = unc[target].rank(pct=True)
+    return unc
diff --git a/artificial/dvlpt/acquilib.py b/artificial/dvlpt/acquilib.py
@@ -0,0 +1,6 @@
+# Exploration - highest uncertainties
+def exploration(predictions, uncertainties, **kwargs):
+    unc = uncertainties.copy()
+    target = unc.columns.values
+    unc['score'] = unc[target].rank(pct=True)
+    return unc
-Original file line number
+Diff line change
@@ Expand Up / @@ -58,3 +58,10 @@ venv/ @@
     ENV/
     .matplotlibrc
     matplotlibrc
+    # data
+    *pkl*
+    *mdd*
+    *mod.*
+    *json*