mirror of
https://github.com/pfloos/quack
synced 2025-05-06 15:24:43 +02:00
25 lines
649 B
Bash
Executable File
25 lines
649 B
Bash
Executable File
#!/bin/env
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CURRENT_HOSTNAME=$(hostname)
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echo "Current machine: $CURRENT_HOSTNAME"
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export QUACK_ROOT=/users/p18005/ammar/tmpdir/QuAcK
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case $CURRENT_HOSTNAME in
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*turpan*)
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;;
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*olympe*)
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module purge
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module load python/3.9.5
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module load intel/18.2.199
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export PATH=$PATH:/users/p18005/ammar/qp2/bin
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export LD_LIBRARY_PATH=/usr/local/miniconda/4.9.2/envs/python-3.9.5/lib:$LD_LIBRARY_PATH
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export LD_LIBRARY_PATH=$QUACK_ROOT/lib:$LD_LIBRARY_PATH
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export PYTHONPATH=$QUACK_ROOT/src/pyscf:$PYTHONPATH
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;;
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*)
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echo "Unknown hostname: $CURRENT_HOSTNAME. No modules loaded."
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;;
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esac
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