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duartegroup / autodE

automated reaction profile generation
https://duartegroup.github.io/autodE/
MIT License
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Can't Extract the Hessian from a Gaussian16 calculation #286

Closed IannLiu closed 1 year ago

IannLiu commented 1 year ago

Describe the bug Can't Extract the Hessian from a Gaussian16 calculation

To Reproduce G16 hessian output block end with ' \@'

Expected behavior Correctly extracting the Hessian matrix

Environment

t-young31 commented 1 year ago

Hi @IannLiu – thanks for reporting this, it certainly sounds like a bug. Would you mind attaching the Heessian portion of the output file to this issue, or alternatively emailing it to me (tom.a.young--AT--ucl.ac.uk) so I can debug it?

Thanks!

IannLiu commented 1 year ago

Hi, I emailed the output file to you. To fix this bug, modifying line 655 in autode.wrappers.G09.py from: if r"\\@" in line or line.startswith(" @") to if r"\\@" in line or line.startswith(" @") or line.startswith(" \@")

t-young31 commented 1 year ago

Thanks for the fix! I didn't get your email (maybe lost in spam filters somewhere) so hopefully it works ok. If you wouldn't mind trying it before I merge #288 that would be great. Should be able to install the patched version with: 

pip install git+https://github.com/t-young31/autodE.git@286
IannLiu commented 1 year ago

Thanks for the fix! I didn't get your email (maybe lost in spam filters somewhere) so hopefully it works ok. If you wouldn't mind trying it before I merge #288 that would be great. Should be able to install the patched version with:

pip install git+https://github.com/t-young31/autodE.git@286

Thanks! It works well. Looking forward to seeing the release of a new version.