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Please check these boxes before submitting your issue, thank you!
aiida-vasp and aiida-core are installed in a virtualenv that is used for nothing else
if you are installing from the repo: pull the latest changes aiida-core and aiida-vasp
remove all *.pyc files and restart the daemon, then retry
Environment
Operating system: Linux Manjaro
aiida-core version/branch+commit: 2.4.0
aiida-vasp version/branch+commit: 3.0.1
Steps that lead to the error
For an ALGO=CHI calculation, a WAVEDER file generated from a previous calculation using LOPTICS=T should exist in the new working directory. The restart calculation needs WAVEDER copied from restart_folder, but it seems that by default only WAVECAR and CHGCAR are copied.
How to copy WAVEDER file to the restart calculation working directory?
What should happen
Copy WAVEDER file to the restart calculation working directory.
What happened instead
WAVEDER doesn't copied
The text was updated successfully, but these errors were encountered:
Thanks for brining it up. I have not had any experience with using WAVEDER file for restart, but I agree it should be made possible to copy for restart, or indeed, copy any output file for restart when needed.
Unfortunately, at the moment the code has hard-coded CHGCAR and WAVECAR for restart as it covers the most cases.
Please check these boxes before submitting your issue, thank you!
Environment
Steps that lead to the error
For an
ALGO=CHI
calculation, aWAVEDER
file generated from a previous calculation usingLOPTICS=T
should exist in the new working directory. The restart calculation needsWAVEDER
copied fromrestart_folder
, but it seems that by default onlyWAVECAR
andCHGCAR
are copied.How to copy
WAVEDER
file to the restart calculation working directory?What should happen
Copy
WAVEDER
file to the restart calculation working directory.What happened instead
WAVEDER
doesn't copiedThe text was updated successfully, but these errors were encountered: