Update MP benchmark

spglib · Jan 11, 2025 · 624e019 · 624e019
1 parent 3d0175b
commit 624e019
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Showing 5 changed files with 78 additions and 25 deletions.
diff --git a/bench/mp/analysis.ipynb b/bench/mp/analysis.ipynb
diff --git a/bench/mp/mp.png b/bench/mp/mp.png
diff --git a/bench/mp/mp.py b/bench/mp/mp.py
@@ -2,18 +2,20 @@
 
 from time import perf_counter
 
-import matbench_discovery.data
 import pandas as pd
 import spglib
+from matbench_discovery.data import DataFiles
 from pymatgen.entries.computed_entries import ComputedStructureEntry
+from pymatviz.enums import Key
 from spglib import get_symmetry_dataset
 from tqdm.auto import tqdm
 
 import moyopy
 
 
 def main():
-    df = matbench_discovery.data.load("mp_computed_structure_entries", version="1.0.0")
+    data_path = DataFiles.mp_computed_structure_entries.path
+    df = pd.read_json(data_path).set_index(Key.mat_id)
 
     all_stats = []
 

diff --git a/bench/requirements.txt b/bench/requirements.txt
@@ -1,4 +1,4 @@
-matbench-discovery==1.1.1
+matbench-discovery==1.3.1
 ipython
 nbformat
 mp_api

diff --git a/typos.toml b/typos.toml
@@ -3,4 +3,4 @@
 ba = "ba"
 
 [files]
-extend-exclude = ['.gitignore']
+extend-exclude = ['.gitignore', '*.ipynb']