the result is empty when dpdata complete the task of converting the data of cp2k to the data of deepmd

[12jscvb]

Data Summary
Labeled System

Frame Numbers : 0
Atom Numbers : 0
Including Virials : No
Element List :

how could I solve the problem Thank you for help

[robinzyb]

did the scf of cp2k output converge?

[12jscvb]

did the scf of cp2k output converge?

Data Summary
Labeled System

Frame Numbers : 0
Atom Numbers : 0
Including Virials : No
Element List :

yes, I have the output.log file through cp2k AIMD simulation ,so I want to convert this file to that deepmd needs

did the scf of cp2k output converge?

yes, I have the output.log file through cp2k AIMD simulation ,so I want to convert this file to that deepmd needs
out.zip

[robinzyb]

hello, out.zip only includes model deivaiton from lammps

[12jscvb]

你好，out.zip只包含来自Lamm ps的模型开发
sorry. I do not understand your meaning .what file I need to provide ? either. the output file is not correct.

[robinzyb]

I need output.log from cp2k which is not included in your provided files.

[12jscvb]

I need output.log from cp2k which is not included in your provided files.

Sorry, I'll send it to you again. Thank you very much for your help

output.zip

[robinzyb]

hello, I found this is MD simulation from cp2k. in this directory/folder, do you find -1.ener -pos-1.xyz, -frc-1.xyz files? if so please send upload as well.

[12jscvb]

hello, I found this is MD simulation from cp2k. in this directory/folder, do you find -1.ener -pos-1.xyz, -frc-1.xyz files? if so please send upload as well.

I'm so sorry. It's my fault. I appreciate your patience. Here are all my output files.
cp2kout.zip

[robinzyb]

It works very well. Could you try install cp2kdata and use dpdata plugin?

import dpdata
cp2kmd_dir = "./55-20rfj2"
cp2kmd_output_name = "1.out"
dp = dpdata.LabeledSystem(cp2kmd_dir, cp2k_output_name=cp2kmd_output_name, fmt="cp2kdata/md")
print(dp)

--- You are parsing data using package Cp2kData ---
Parsing Energies From ./55-20rfj2/aimd-1.ener
Parsing Structures From ./55-20rfj2/aimd-pos-1.xyz
Parsing Froces From ./55-20rfj2/aimd-frc-1.xyz
Parsing Cells Information from ./55-20rfj2/1.out
Atom names are fake chemical symbols as you set in cp2k input.
--- You are parsing data using package Cp2kData ---
Data Summary
Labeled System
-------------------
Frame Numbers      : 201
Atom Numbers       : 255
Including Virials  : No
Element List       :
-------------------
Al  N  H  Cl  O
55  20  80  20  80

[12jscvb]

Thank you very much .Can I add your contact information? I really want to meet you . This is my WeChat account  jx13291000695

…

---Original--- From: "Yongbin ***@***.***> Date: Fri, Oct 20, 2023 23:15 PM To: ***@***.***>; Cc: ***@***.******@***.***>; Subject: Re: [deepmodeling/dpdata] the result is empty when dpdata completethe task of converting the data of cp2k to the data of deepmd (Issue #556) It works very well. Could you try install cp2kdata and use dpdata plugin? import dpdata cp2kmd_dir = "./55-20rfj2" cp2kmd_output_name = "1.out" dp = dpdata.LabeledSystem(cp2kmd_dir, cp2k_output_name=cp2kmd_output_name, fmt="cp2kdata/md") print(dp) --- You are parsing data using package Cp2kData --- Parsing Energies From ./55-20rfj2/aimd-1.ener Parsing Structures From ./55-20rfj2/aimd-pos-1.xyz Parsing Froces From ./55-20rfj2/aimd-frc-1.xyz Parsing Cells Information from ./55-20rfj2/1.out Atom names are fake chemical symbols as you set in cp2k input. --- You are parsing data using package Cp2kData --- Data Summary Labeled System ------------------- Frame Numbers : 201 Atom Numbers : 255 Including Virials : No Element List : ------------------- Al N H Cl O 55 20 80 20 80 — Reply to this email directly, view it on GitHub, or unsubscribe. You are receiving this because you commented.Message ID: ***@***.***>

[robinzyb]

Sorry Just keep it in Github. Also, are your problem solved?

[12jscvb]

yes. it has been solved succwas fully   Thank you !

…

---Original--- From: "Yongbin ***@***.***> Date: Sat, Oct 21, 2023 08:04 AM To: ***@***.***>; Cc: ***@***.******@***.***>; Subject: Re: [deepmodeling/dpdata] the result is empty when dpdata completethe task of converting the data of cp2k to the data of deepmd (Issue #556) Sorry Just keep it in Github. Also, are your problem solved? — Reply to this email directly, view it on GitHub, or unsubscribe. You are receiving this because you commented.Message ID: ***@***.***>