Skip to content

format_conversion.md

Latest commit

 

History

History
178 lines (126 loc) · 3.9 KB

format_conversion.md

File metadata and controls

178 lines (126 loc) · 3.9 KB

Function1 - Format Conversion

This function is used to convert various file formats.

Menu Options

 ------------>>
 101) Convert OUTCAR to extxyz
 102) Convert mtp to extxyz
 103) Convert cp2k to extxyz
 104) Convert castep to extxyz
 105) Convert extxyz to POSCAR
 106) Developing ...
 000) Return to the main menu
 ------------>>
 Input the function number:

Option 101: Convert OUTCAR to extxyz

This option allows you to convert VASP OUTCAR files to extxyz format.

Select option 101 from the menu:

101

You will see the following prompt:

 >-------------------------------------------------<
 | This function calls the script in GPUMD's tools |
 | Script: multipleFrames-outcars2nep-exyz.sh      |
 | Developer: Yanzhou WANG (yanzhowang@gmail.com ) |
 >-------------------------------------------------<
 Input the directory containing OUTCARs
 ------------>>

Enter the directory containing your OUTCAR files:

/path/to/your/outcars

The script multipleFrames-outcars2nep-exyz.sh in GPUMD's tools will be called to perform the conversion.

Option 102: Convert mtp to extxyz

This option allows you to convert cfg files to extxyz format.

Select option 102 from the menu:

102

You will see the following prompt:

 >-------------------------------------------------<
 | This function calls the script in GPUMD's tools |
 | Script: mtp2xyz.py                              |
 | Developer: Ke XU (kickhsu@gmail.com)            |
 >-------------------------------------------------<
 Input <filename.cfg> <Symbol1 Symbol2 Symbol3 ...>
 Examp: train.cfg Pd Ag
 ------------>>

Enter the <filename.cfg> <Symbol1 Symbol2 Symbol3 ...> :

train.cfg Pd Ag

The script mtp2xyz.py in GPUMD's tools will be called to perform the conversion.

Option 103: Convert cp2k to extxyz

This option allows you to convert cp2k's output to extxyz format.

Select option 103 from the menu:

103

You will see the following prompt:

 >-------------------------------------------------<
 | This function calls the script in GPUMD's tools |
 | Script: cp2k2xyz.py                             |
 | Developer: Ke XU (kickhsu@gmail.com)            |
 >-------------------------------------------------<
 Input <dir_cp2k>
 Examp: ./cp2k
 ------------>>

Enter the <dir_cp2k> :

./cp2k

The script cp2k2xyz.py in GPUMD's tools will be called to perform the conversion.

Option 104: Convert castep to extxyz

This option allows you to convert castep's output to extxyz format.

Select option 104 from the menu:

104

You will see the following prompt:

 >-------------------------------------------------<
 | This function calls the script in GPUMD's tools |
 | Script: castep2nep-exyz.sh                      |
 | Developer: Yanzhou WANG (yanzhowang@gmail.com ) |
 >-------------------------------------------------<
 Input <dir_castep>
 Examp: ./castep
 ------------>>

Enter the <dir_castep> :

./castep

The script castep2nep-exyz.sh in GPUMD's tools will be called to perform the conversion.

Option 105: Convert extxyz to POSCAR

This option allows you to convert extxyz file to POSCAR.

Select option 105 from the menu:

105

You will see the following prompt:

 >-------------------------------------------------<
 | This function calls the script in Scripts       |
 | Script: exyz2pos.py                             |
 | Developer: Zihan YAN (yanzihan@westlake.edu.cn) |
 >-------------------------------------------------<
 Input the name of extxyz
 Examp: ./train.xyz 
 ------------>>

Enter the <extxyz_filename> :

./train.xyz

The script exyz2pos.py in Scripts will be called to perform the conversion.

Thank you for using GPUMDkit! If you have any questions or need further assistance, feel free to open an issue on our GitHub repository or contact Zihan YAN (yanzihan@westlake.edu.cn).