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### Describe the bug
Just run the example/lcao_Si2 with `out_chg 1`, open the SPIN1_CHG.cube, you can find:
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You do not need to put in anything here :)
Just open the issue by clicing the green "Submit new issue" and within 10-15s a message instructing you do upload your files should appear!
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### Problem description
In **openbabel** Only one format is showing other `formats` are missing
![Screenshot_20230813-201216](https://github.com/termux/termux-packages/assets/104101867/847fb8d9-6…
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Hello,
I am trying to run Spin texture as recommended in the tutorial. I've prepared the files with the same structure as the tutorial, however when you run the "projwfc.x" you mentioned that is ne…
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hii, i am getting error as " TypeError: properties() missing 1 required positional argument: 'calcdir'" when i try to use vasp.relax.report in the calculation directory.
i am using the latest versio…
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When I use vise to generate the calculation file, the following information is prompted：
**You do not have the right POTCAR with functional pbe 54 and label ga d in your VASP_PSP_DIR**
Does the …
pfwan updated
3 years ago
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You do not need to put in anything here :)
Just open the issue by clicing the green "Submit new issue" and within 10-15s a message instructing you do upload your files should appear!
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I have a question and leave my survey, but this is not urgent.
`VaspImmigrant` calculation at the latest develop branch (285152e) works as follows.
VASP input and output files are read from a fo…
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We are happy to quickly add any structure-informed model which is a plug-and-play addition to our infrastructure, which will generally mean it either:
- Utilizes already implemented representation, f…
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**Summary**
When I ran "dpgen autotest run relax.json machine.json", the error below occurs, unless INCAR or POTCAR is in the same directory as folder **confs**. Similar error also occurs when dp p…