58 lines
1.4 KiB
Bash
Executable File
58 lines
1.4 KiB
Bash
Executable File
#!/bin/bash
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#
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# get_basis.sh <temp_file> <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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if [[ -z ${QP_ROOT} ]]
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then
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print "The QP_ROOT environment variable is not set."
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print "Please reload the quantum_package.rc file."
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exit -1
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fi
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export EMSL_API_ROOT="${QP_ROOT}"/install/EMSL_Basis/
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export PYTHONPATH="${EMSL_API_ROOT}":${PYTHONPATH}
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tmpfile="$1"
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shift
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# Case insensitive basis in input
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#basis=$( ${EMSL_API_ROOT}/EMSL_api.py list_basis | cut -d "'" -f 2 | grep -i "^${1}\$")
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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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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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pseudo="$1"
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shift
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if [[ -z $pseudo ]]
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then
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${EMSL_API_ROOT}/EMSL_api.py get_basis_data --treat_l --save --path="${tmpfile}" --basis="${basis}"
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else
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${EMSL_API_ROOT}/EMSL_api.py get_basis_data --save --path="${tmpfile}" --basis="${basis}" --db_path="${EMSL_API_ROOT}/db/Pseudo.db"
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# echo ${EMSL_API_ROOT}/EMSL_api.py get_basis_data --save --path="${tmpfile}" --basis="${basis}" --db_path="${EMSL_API_ROOT}/db/Pseudo.db" 1>&2
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# echo $PWD/BASIS
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fi
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