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CREST QCG with xtb 6.7.1: error while reading input coordinates #1080
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This should probably be moved to https://github.com/crest-lab/crest. Maybe, you can have a look, @cplett @pprcht? |
As I mentioned, CREST 3.0.1 with xtb 6.6.1 runs smoothly. Therefore, the issue seems to be related to xtb 6.7.1. |
the error message originates from CREST, but I can't tell if something is wrong with the xtb output or with the I/O. |
Maybe @Albkat can comment best on this topic. |
This issue appears to be related to the problem reported in #1078 and #1079. |
OK, I will use xtb versions 6.6.1. When the next xtb version comes up, I'll give it a try. Thanks for the help : ) |
Should be resolved by #1089. |
Describe the bug
when I run the following:
crest mol0.xyz --qcg mol1.xyz --nsolv 2 --T 12 --ensemble --mdtime 50 --wscal 1.0
To Reproduce
CREST 3.0.1 with xtb 6.7.1, the bug consistently occurs.
However, CREST 3.0.1 with xtb 6.6.1, the process runs smoothly.
Please provide all input and output file such that we confirm your report
Use any solute and solvent molecules can reproduce this bug.
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