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How to unpack these files
Posted: 13 Nov 2014, 05:50
Some files in /dalton/test . e.g., ECD.tst, cannot be unpacked by ./ECD.tst.
How to unpack them?
This file is from earlier Dalton, and has not been updated
Thank you very much.
Very Best Regards!
Re: How to unpack these files
Posted: 13 Nov 2014, 09:09
You can either go into the ECD.tst file and copy the dal and mol files from there by hand, or you can run the test (in the test folder) with
Code: Select all
./test.pl --dalton /home/$USER/dalton-release/build-2013.4/dalton --keep --list ECD
where you point to the dalton script with --dalton. The files you want will then be put in a folder called something like perl-pid.51877__2014_11_13__8.59/
There might be a better way. Maybe it is possible to run the perl script without running the actual calculation, but I do not know perl...