How to unpack these files

Problems with Dalton installation? Find answers or ask for help here
Post Reply
Posts: 290
Joined: 24 Sep 2014, 08:36
First name(s): yan
Last name(s): xiong
Country: China

How to unpack these files

Post by xiongyan21 » 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!

Posts: 231
Joined: 28 Aug 2013, 08:02
First name(s): Arnfinn
Middle name(s): Hykkerud
Last name(s): Steindal
Affiliation: UiT
Country: Norway
Location: UiT The Arctic University of Norway

Re: How to unpack these files

Post by arnfinn » 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

./ --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...

Post Reply

Who is online

Users browsing this forum: No registered users and 0 guests