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Features NeededThe features are indeed needed, and developers should have sophisticated knowledgeThe features are indeed needed, and developers should have sophisticated knowledgeInput&OutputSuitable for coders without knowing too many DFT detailsSuitable for coders without knowing too many DFT details
Description
Describe the Code Quality Issue
Now abacus will quit if init_wfc is set to atomic(default) while no atomic wfcs are read from pseudopotentials, leaving a warning message.
- Since the
atomicoption is the default option it is better to pop a warning but not quit and complete the calculation. - Need to output information like "aaa atomic + bbb random" for all cases.
- Update the docs and inform users of
atomic->randomdegeneration on pseupotentials withoutPP_PSWFC.
Additional Context
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Task list for Issue attackers (only for developers)
- Identify the specific code file or section with the code quality issue.
- Investigate the issue and determine the root cause.
- Research best practices and potential solutions for the identified issue.
- Refactor the code to improve code quality, following the suggested solution.
- Ensure the refactored code adheres to the project's coding standards.
- Test the refactored code to ensure it functions as expected.
- Update any relevant documentation, if necessary.
- Submit a pull request with the refactored code and a description of the changes made.
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Features NeededThe features are indeed needed, and developers should have sophisticated knowledgeThe features are indeed needed, and developers should have sophisticated knowledgeInput&OutputSuitable for coders without knowing too many DFT detailsSuitable for coders without knowing too many DFT details