the result is empty when dpdata complete the task of converting the data of cp2k to the data of deepmd #556
Comments
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did the scf of cp2k output converge? |
Data Summary
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hello, out.zip only includes model deivaiton from lammps |
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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 |
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hello, I found this is MD simulation from cp2k. in this directory/folder, do you find |
I'm so sorry. It's my fault. I appreciate your patience. Here are all my output files. |
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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
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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
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Sorry Just keep it in Github. Also, are your problem solved? |
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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?
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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
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