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Update md ipi example #14

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Update md ipi example #14

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71de958
Fix command for starting LOREM driver
GardevoirX Apr 16, 2026
badbd49
Fix README also
GardevoirX Apr 16, 2026
c11cf14
Update filterwarnings to include DeprecationWarning
GardevoirX Apr 16, 2026
5676421
Remove dip trajectory from input.xml
GardevoirX Apr 20, 2026
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2 changes: 1 addition & 1 deletion examples/md-ipi/README.md
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Original file line number Diff line number Diff line change
Expand Up @@ -29,7 +29,7 @@ i-pi input.xml > i-pi.out &
sleep 5

# Start LOREM driver
i-pi-driver -a lorem -u -m lorem \
i-pi-driver-py -a lorem -u -m lorem \
-o model_path=${MODEL_PATH},template=start.xyz \
> driver.out &

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1 change: 0 additions & 1 deletion examples/md-ipi/input.xml
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Expand Up @@ -15,7 +15,6 @@
<trajectory filename='becx'>becx</trajectory>
<trajectory filename='becy'>becy</trajectory>
<trajectory filename='becz'>becz</trajectory>
<trajectory filename='dip' extra_type='dipole'> extras </trajectory>
<properties filename='properties.out' verbosity='low' > [ step, time, conserved, kinetic_md, potential, Efield, Eenvelope ] </properties>
</output>

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2 changes: 1 addition & 1 deletion examples/md-ipi/run.sh
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Expand Up @@ -21,7 +21,7 @@ echo "i-PI started"
sleep 5

# Start LOREM driver
i-pi-driver -a lorem -u -m lorem \
i-pi-driver-py -a lorem -u -m lorem \
-o model_path=${MODEL_PATH},template=start.xyz \
> driver.out &
echo "LOREM driver started"
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5 changes: 4 additions & 1 deletion pyproject.toml
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Expand Up @@ -33,7 +33,10 @@ addopts = [
"--cov-report=",
"--import-mode=append",
]
filterwarnings = ["error"]
filterwarnings = [
"error",
"ignore:jax.core.get_opaque_trace_state is deprecated.:DeprecationWarning",
]

[tool.ruff]
exclude = ["src/lorem/_version.py"]
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