[CP2K-user] [CP2K:21172] CP2K-NEWTONX interface

[Pavel Rukin]

Dear Anna,

I think I have already sent a few messages to your email directly, 
with GitLab account information. Hope you have received them. 
If it is necessary, I can repeat it here again.

All the best,
Pavel

On Tuesday, 18 February 2025 at 10:54:12 UTC+1 Anna Hehn wrote:

>
> Dear Pavel,
>
> I can add you to me gitlab account and then all necessary files are 
> available for the CP2K-NewtonX interface. 
> Please just forward me your email corresponding to your gitlab account.
>
> Kind regards,
> Anna
>
>
> Am Mo., 17. Feb. 2025 um 13:17 Uhr schrieb Pavel Rukin <pavel... at gmail.com
> >:
>
>> Hello,
>>
>> I am trying to work through CP2K-NEWTONX interface.
>>
>> There is still no any manual at the NEWTONX page and only what I found is 
>> this in the cp2k manual:
>>
>> https://manual.cp2k.org/trunk/methods/sampling/newton-x.html
>>
>> The problem appears when I try to create initial conditions  
>>
>> I meet the next message:
>>
>> NEWTON-X/newtonx-cs/bin/run_cp2k_initcond.pl: No such file or directory
>>
>>
>> I checked the bin folder of Newton-X (nx-v2.6-b01) and didn't find this 
>> file. 
>>
>> Only for running dynamics:
>>  run-cp2k.pl 
>> and 3 conversion scripts 
>>
> cp2k2nx
>>
>> nx2cp2k
>>
>> md2cp2k
>>
>>
>> Does run_cp2k_initcond.pl file exist somewhere?
>>
>> Best regards,
>> Pavel Rukin
>>
>> -- 
>> You received this message because you are subscribed to the Google Groups 
>> "cp2k" group.
>> To unsubscribe from this group and stop receiving emails from it, send an 
>> email to cp2k+uns... at googlegroups.com.
>> To view this discussion visit 
>> https://groups.google.com/d/msgid/cp2k/770e8e52-abb1-47cd-a17b-5e45fb3a8dacn%40googlegroups.com 
>> <https://groups.google.com/d/msgid/cp2k/770e8e52-abb1-47cd-a17b-5e45fb3a8dacn%40googlegroups.com?utm_medium=email&utm_source=footer>
>> .
>>
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/c89eb77d-16aa-40a7-a797-1c69abebdd54n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250219/a83d19c9/attachment-0001.htm>