[CP2K-user] [CP2K:21194] CP2K-NEWTONX interface

[Zhou Panwang]

Dear Anna, 

I'm so glad to see your reply. I'm also interested in the cp2k-newtonx 
interface and had asked about it on Google Groups before  (CP2K combined 
with Newton-X runs non-adiabatic dynamics 
<https://groups.google.com/g/cp2k/c/XUIn-M3Alno/m/DqtbUscrAQAJ>) but got no 
response. Could you please also add me to the Gitlab account so that I can 
check other missing files, such as  run_cioverlap_cp2k.pl. I have sent my 
Gitlab account information to your Email. Thanks.

Best Regrads!

On Friday, February 21, 2025 at 11:20:02 PM UTC+8 Anna Hehn wrote:

> Dear Pavel,
>
> please excuse the delay - I send you an invite. Everything else I will 
> summarize in a second email.
>
> Thank you for your interest in the CP2K-NewtonX interface,
> kind regards,
>
> Anna
>
> Am Mi., 19. Feb. 2025 um 16:07 Uhr schrieb Pavel Rukin <pavel... at gmail.com
> >:
>
>> 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
>>>>
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>>>>
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>>
>

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