add benchmark script

zincware · Jun 21, 2024 · efa6de1 · efa6de1
1 parent a3904ab
commit efa6de1
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diff --git a/examples/benchmark.ipynb b/examples/benchmark.ipynb
diff --git a/poetry.lock b/poetry.lock
diff --git a/pyproject.toml b/pyproject.toml
@@ -22,6 +22,11 @@ mdanalysis = "^2.7.0"
 coverage = "^7.5.3"
 pyh5md = "^1.0.0"
 
+
+[tool.poetry.group.benchmark.dependencies]
+pandas = "^2.2.2"
+chemfiles = "^0.10.4"
+
 [tool.poetry.scripts]
 znh5md = 'znh5md.cli:app'