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Input&OutputSuitable for coders without knowing too many DFT detailsSuitable for coders without knowing too many DFT details
Description
Describe the bug
I have noticed that, if users set init_chg file but do not provide the required charge density files, the program will not report error and exit. Instead, it will continue with density initialized using atomic densities. The user will then get results that are not what they intend to have.
See below for the code responsible for this behaviour.
Expected behavior
exit the code with error, or at least give users an option to decide what would be the behaviour they want.
To Reproduce
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Environment
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Additional Context
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- Verify the issue is not a duplicate.
- Describe the bug.
- Steps to reproduce.
- Expected behavior.
- Error message.
- Environment details.
- Additional context.
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- Assign the issue to a team member.
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- Identify possible related issues.
- Create a unit test or automated test to reproduce the bug (if applicable).
- Fix the bug.
- Test the fix.
- Update documentation (if necessary).
- Close the issue and inform the reporter (if applicable).
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Input&OutputSuitable for coders without knowing too many DFT detailsSuitable for coders without knowing too many DFT details