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

12jscvb commented 8 months ago

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 commented 8 months ago

did the scf of cp2k output converge?

12jscvb commented 8 months ago

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 commented 8 months ago

hello, out.zip only includes model deivaiton from lammps

12jscvb commented 8 months ago

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 commented 8 months ago

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

12jscvb commented 8 months ago

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 commented 8 months ago

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 commented 8 months ago

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 commented 8 months ago

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 commented 8 months ago

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 commented 8 months ago

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

12jscvb commented 8 months ago

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: @.***>

deepmodeling / dpdata