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the atomic structure file STRU_ION_D should be standardized and formatted #2601
Comments
This is an excellent suggestion! Thanks! |
This Issue is not related with #2606 , you can treat it in your own way. @sunliang98 @YuLiu98 |
I think the Formatter proposed in #2606 can also be used here. |
@dyzheng I will solve this issue. |
A small library has been developed to handle with string formatting tasks. Pull request will be submit very soon. |
This issue is systematically solved by one PR, so is a good practice. |
Describe Current Status and Possible Solution
the atomic structure output STRU_ION_D should be standardized and formatted
Comparing to the CONTCAR in VASP output files with well-organized and aligned format, the STRU_ION_D of ABACUS is disorderly, not aligned and also inconvenient to column operation.
Please make the STRU_ION_D file more organized and format the floating number as decimal notation rather than scientific notation.
Example:
![image](https://private-user-images.githubusercontent.com/55775434/243242455-d6f65cb9-199d-4727-ab7e-c78b1c3caeb0.png?jwt=eyJhbGciOiJIUzI1NiIsInR5cCI6IkpXVCJ9.eyJpc3MiOiJnaXRodWIuY29tIiwiYXVkIjoicmF3LmdpdGh1YnVzZXJjb250ZW50LmNvbSIsImtleSI6ImtleTUiLCJleHAiOjE3MjUyOTY0MzUsIm5iZiI6MTcyNTI5NjEzNSwicGF0aCI6Ii81NTc3NTQzNC8yNDMyNDI0NTUtZDZmNjVjYjktMTk5ZC00NzI3LWFiN2UtYzc4YjFjM2NhZWIwLnBuZz9YLUFtei1BbGdvcml0aG09QVdTNC1ITUFDLVNIQTI1NiZYLUFtei1DcmVkZW50aWFsPUFLSUFWQ09EWUxTQTUzUFFLNFpBJTJGMjAyNDA5MDIlMkZ1cy1lYXN0LTElMkZzMyUyRmF3czRfcmVxdWVzdCZYLUFtei1EYXRlPTIwMjQwOTAyVDE2NTUzNVomWC1BbXotRXhwaXJlcz0zMDAmWC1BbXotU2lnbmF0dXJlPTQzY2UzOWUyZGJmZjc1NDM0YzNkM2NhMWZjZjYxMWJkMGEwNzk4ODFkNjZjZjM2MWFlMmE4NTQ4ZTBjMzY5NTQmWC1BbXotU2lnbmVkSGVhZGVycz1ob3N0JmFjdG9yX2lkPTAma2V5X2lkPTAmcmVwb19pZD0wIn0.Zk0qaDZHPlzAu0y9TigZ9Dt9Vv5_EjDwTVCI-pvoeFQ)
VASP CONTCAR
ABACUS STRU_ION_D
![image](https://private-user-images.githubusercontent.com/55775434/243242480-242809a2-dfe7-438a-a2c4-a61593fbed85.png?jwt=eyJhbGciOiJIUzI1NiIsInR5cCI6IkpXVCJ9.eyJpc3MiOiJnaXRodWIuY29tIiwiYXVkIjoicmF3LmdpdGh1YnVzZXJjb250ZW50LmNvbSIsImtleSI6ImtleTUiLCJleHAiOjE3MjUyOTY0MzUsIm5iZiI6MTcyNTI5NjEzNSwicGF0aCI6Ii81NTc3NTQzNC8yNDMyNDI0ODAtMjQyODA5YTItZGZlNy00MzhhLWEyYzQtYTYxNTkzZmJlZDg1LnBuZz9YLUFtei1BbGdvcml0aG09QVdTNC1ITUFDLVNIQTI1NiZYLUFtei1DcmVkZW50aWFsPUFLSUFWQ09EWUxTQTUzUFFLNFpBJTJGMjAyNDA5MDIlMkZ1cy1lYXN0LTElMkZzMyUyRmF3czRfcmVxdWVzdCZYLUFtei1EYXRlPTIwMjQwOTAyVDE2NTUzNVomWC1BbXotRXhwaXJlcz0zMDAmWC1BbXotU2lnbmF0dXJlPTU4OTU4NTYyZDE4OGIyOGRjMTQ1ZTA3OTk5MWY1M2UwMjcxYjIzOTViZmNjNmVkNzZhOTk0MDQ5YmY4NWM3MzMmWC1BbXotU2lnbmVkSGVhZGVycz1ob3N0JmFjdG9yX2lkPTAma2V5X2lkPTAmcmVwb19pZD0wIn0.unXbjR099fksOipE7hT1-HYWOGc3A1tWCQLPIlHZKbo)
Additional Context
No response
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