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Detect SKALA model path only if gauxc is found

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Matthias Krack 2026-07-01 08:48:46 +02:00 • committed by GitHub
parent eb4986017d
commit 620e8b13eb
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1 changed files with 22 additions and 20 deletions
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42
make_cp2k.sh
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@ -1394,26 +1394,28 @@ fi
# Install Skala resource files if needed
export GAUXC_SKALA_MODEL="(not available)"
GAUXC_PATH="share/gauxc/onedft_models"
GAUXC_PREFIX="$(spack location -i gauxc)"
GAUXC_MODEL_SOURCE_PATH="${GAUXC_PREFIX%/}/${GAUXC_PATH}"
if [[ -d "${GAUXC_MODEL_SOURCE_PATH}" ]]; then
GAUXC_MODEL_TARGET_PATH="${INSTALL_PREFIX%/}/${GAUXC_PATH}"
mkdir -p "${GAUXC_MODEL_TARGET_PATH}"
if compgen -G "${GAUXC_MODEL_SOURCE_PATH}/*.fun" > /dev/null; then
cp "${GAUXC_MODEL_SOURCE_PATH}"/*.fun "${GAUXC_MODEL_TARGET_PATH}/"
else
echo -e "\nERROR: No GauXC model files found in source folder ${GAUXC_MODEL_SOURCE_PATH}"
${EXIT_CMD} 1
fi
shopt -s nullglob
MATCHES=("${GAUXC_MODEL_TARGET_PATH}"/skala*)
shopt -u nullglob
if ((${#MATCHES[@]} > 0)); then
export GAUXC_SKALA_MODEL="${MATCHES[${#MATCHES[@]} - 1]}"
else
echo -e "\nERROR: Failed to resolve GAUXC_SKALA_MODEL in target path ${GAUXC_MODEL_TARGET_PATH}"
${EXIT_CMD} 1
if spack location -i gauxc &> /dev/null; then
GAUXC_PATH="share/gauxc/onedft_models"
GAUXC_PREFIX="$(spack location -i gauxc)"
GAUXC_MODEL_SOURCE_PATH="${GAUXC_PREFIX%/}/${GAUXC_PATH}"
if [[ -d "${GAUXC_MODEL_SOURCE_PATH}" ]]; then
GAUXC_MODEL_TARGET_PATH="${INSTALL_PREFIX%/}/${GAUXC_PATH}"
mkdir -p "${GAUXC_MODEL_TARGET_PATH}"
if compgen -G "${GAUXC_MODEL_SOURCE_PATH}/*.fun" > /dev/null; then
cp "${GAUXC_MODEL_SOURCE_PATH}"/*.fun "${GAUXC_MODEL_TARGET_PATH}/"
else
echo -e "\nERROR: No GauXC model files found in source folder ${GAUXC_MODEL_SOURCE_PATH}"
${EXIT_CMD} 1
fi
shopt -s nullglob
MATCHES=("${GAUXC_MODEL_TARGET_PATH}"/skala*)
shopt -u nullglob
if ((${#MATCHES[@]} > 0)); then
export GAUXC_SKALA_MODEL="${MATCHES[${#MATCHES[@]} - 1]}"
else
echo -e "\nERROR: Failed to resolve GAUXC_SKALA_MODEL in target path ${GAUXC_MODEL_TARGET_PATH}"
${EXIT_CMD} 1
fi
fi
fi
echo -e "\nGAUXC_SKALA_MODEL = ${GAUXC_SKALA_MODEL}"