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34 lines
1.5 KiB
Bash
Executable file
34 lines
1.5 KiB
Bash
Executable file
#!/usr/bin/env bash
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#
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# $Id$
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#
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if [ -f ~/.nwchemrc ]; then
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if [ -w ~/.nwchemrc ]; then
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echo "INFO: The NWChem configuration file ~/.nwchemrc exists and is writable "
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echo "INFO: The domknwchemrc script will overwrite it to run the tests cases"
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echo "INFO: in:" `pwd`
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else
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echo "INFO: The NWChem configuration file ~/.nwchemrc exists and is NOT writable "
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echo "INFO: Hence the existing ~/.nwchemrc will be used to run the tests case"
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echo "INFO: in:" `pwd`
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exit 0
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fi
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fi
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#
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#--- Create an nwchemrc file appropriate for the tests
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#--- Environment variables are set in another script so that we can use
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#--- exit codes to communicate the outcome of this process
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#
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here="`pwd`"
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echo "# Automatically generated by $0 on system `hostname` on `date`" > ~/.nwchemrc
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echo "# By default use AMBER force field" >> ~/.nwchemrc
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echo "ffield amber" >> ~/.nwchemrc
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echo "# For both AMBER and CHARMM :" >> ~/.nwchemrc
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echo "# - standard parameters in directory ending in _s" >> ~/.nwchemrc
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echo "# - extended parameters in directory ending in _x" >> ~/.nwchemrc
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echo "amber_1 ${here}/../src/data/amber_s/" >> ~/.nwchemrc
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echo "amber_2 ${here}/../src/data/amber_x/" >> ~/.nwchemrc
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echo "spce ${here}/../src/data/solvents/spce.rst" >> ~/.nwchemrc
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echo "charmm_s ${here}/../src/data/charmm_s/" >> ~/.nwchemrc
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echo "charmm_x ${here}/../src/data/charmm_x/" >> ~/.nwchemrc
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