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read/write benchmarks #159

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read/write benchmarks #159

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d9fdad1
bump and add MDAnalysis
PythonFZ Dec 12, 2024
48d0654
draft run comparison in CI
PythonFZ Dec 12, 2024
c1b6d01
update `comparison` tests
PythonFZ Dec 12, 2024
6f5a05b
test read group
PythonFZ Dec 12, 2024
8cc8b25
add chemfiles `xyz`
PythonFZ Dec 12, 2024
c241a97
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Dec 12, 2024
000b8b8
add README
PythonFZ Dec 12, 2024
4d93e76
Merge branch 'ci-comp' of https://github.com/zincware/ZnH5MD into ci-…
PythonFZ Dec 12, 2024
f35500e
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Dec 12, 2024
154ee8f
tiny perf improvement
PythonFZ Dec 12, 2024
ef5ef03
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Dec 12, 2024
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1 change: 1 addition & 0 deletions .gitignore
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Original file line number Diff line number Diff line change
Expand Up @@ -163,3 +163,4 @@ cython_debug/

.vscode/
*.h5
output.json
144 changes: 127 additions & 17 deletions poetry.lock
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3 changes: 2 additions & 1 deletion pyproject.toml
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Expand Up @@ -28,7 +28,8 @@ rdkit2ase = "^0.1.4"
[tool.poetry.group.benchmark.dependencies]
pandas = "^2.2.2"
chemfiles = "^0.10.4"
mdtraj = "^1.10.0"
mdtraj = "^1.10.2"
mdanalysis = "^2.8.0"


[tool.poetry.scripts]
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5 changes: 5 additions & 0 deletions tests/README.md
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@@ -0,0 +1,5 @@
# Run comparison benchmark

```bash
pytest tests/comparison.py -m benchmark --benchmark-json output.json
```
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