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#73 update example output
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also updated gitignore and pixi tasks
joshkamm committed Sep 4, 2024

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Showing 42 changed files with 34,179 additions and 35,205 deletions.
2 changes: 2 additions & 0 deletions .gitignore
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#scratch files from the examples
/examples/*/scratch/*
/examples/*/conformers*
/examples/*/transition_states.xyz
/examples/*/output.txt
/examples/*/error.txt

# pixi environments
.pixi
2,736 changes: 1,368 additions & 1,368 deletions examples/dppe/sample_output/conformers_0_unoptimized.xyz

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84
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172 changes: 86 additions & 86 deletions pixi.lock

Large diffs are not rendered by default.

2 changes: 2 additions & 0 deletions pyproject.toml
Original file line number Diff line number Diff line change
@@ -72,3 +72,5 @@ vscode = { features = ["vscode"], solve-group = "default" }
[tool.pixi.tasks]
suzuki_example = { cmd = "sbatch slurm.sbatch", cwd = "examples/suzuki" }
dppe_example = { cmd = "sbatch slurm.sbatch", cwd = "examples/dppe" }
replace_dppe_example = { cmd = "sh -c 'cp --parents conformers_*.xyz transition_states.xyz scratch/pystring_*/* sample_output/'", cwd = "examples/dppe" }
replace_suzuki_example = { cmd = "sh -c 'cp --parents conformers_*.xyz transition_states.xyz scratch/pystring_*/* sample_output/'", cwd = "examples/suzuki" }

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