[CP2K-user] Install SPGLIB

Mohamed Ahmed mohamed... at gmail.com
Thu Jul 11 09:18:20 UTC 2019

You are right Ty. There is no way to add the library but to remove the 
entire installation and rebuild it with the required library included. It 
took me 36 hours of my tight schedule to finally get it done successfully, 
but with the accidental upgrade to the development version !

Lessons learnt:

 - Do not use 'aptitude' to install CP2K (and maybe any other scientific 
package) as it does not give any way to control which components of the 
software are installed.
 - Starting point is cloning the package from github. 
 - Use the toolchain wisely. It has got a lot of options and the user has 
to know the consequences of specifying (or not specifying) every option.
 - The executable files in the exe directory are not really executable 
after hours of building. Their path must be added manually to $PATH.


On Wednesday, July 10, 2019 at 6:57:40 PM UTC+1, Ty Sterling wrote:
> I tried recompiling with spglib installed. I even tried manually editing 
> the .popt file to link to spglib. It didn't work!  :(
> On Monday, July 8, 2019 at 10:42:29 PM UTC-6, Ty Sterling wrote:
>> I have the same issues. I'm a little new to compiling complicated 
>> software but I compiled from source (painstakingly!) and didn't have libspg 
>> installed. I've since installed libspg and cp2k doesn't find it. Naively, I 
>> assume that it has to be recompiled with proper linking to libspg during 
>> compilation; I am just too busy now. Sorry that this doesn't help. 
>> Hopefully someone with more experience can save the day for us! Otherwise, 
>> just give compiling it yourself a try. The instructions are pretty good and 
>> the installation toolchain will do most of the work for you. If you run 
>> into problems, you'll learn a lot of really useful stuff like I did :)
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