[CP2K-user] [CP2K:21188] CP2K-NEWTONX interface

[Anna Hehn]

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.rukin 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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