mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-14 01:53:55 +01:00
38 lines
788 B
Bash
38 lines
788 B
Bash
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#!/bin/bash
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#
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# get_basis.sh <basis_name> <atom_list>
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#
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# Uses the EMSL_api.py to get the basis set:
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# https://github.com/TApplencourt/EMSL_Basis_Set_Exchange_Local
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#
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# Prints in stdout the name of a temporary file containing the basis set.
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#
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export EMSL_API_ROOT="${QPACKAGE_ROOT}"/EMSL_Basis/
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export PYTHONPATH="${EMSL_API_ROOT}":${PYTHONPATH}
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basis="$1"
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shift
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atoms=""
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for atom in $@
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do
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atoms+="--atom ${atom} "
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done
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tmpfile=$(tempfile)
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if [[ $? -ne 0 ]]
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then
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echo "==================================================" 1>& 2
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echo "Unable to create temporary file $tmpfile" 1>& 2
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echo "==================================================" 1>& 2
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echo "ERROR"
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exit 1
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fi
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${EMSL_API_ROOT}/EMSL_api.py get_basis_data --save --path="${tmpfile}" --basis="${basis}" $atoms
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