Comments (4)
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.
from autode.
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!
from autode.
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(" \@")
from autode.
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
from autode.
Related Issues (20)
- autode.exceptions.NoConformers(xtb and orca) HOT 5
- Customization of input blocks ORCA HOT 4
- Q-Chem Memory Allocation HOT 3
- Q-Chem TS optimisation nearly converged error HOT 1
- Implement multi-step generic reactions HOT 1
- v1.4.0 release
- How to get coordinates of reactant and product before conducting NEB? HOT 4
- How to use a wrapper of ase-calculator? HOT 2
- Could not get energy HOT 2
- A new feature for the calculation of thermochemical contributions
- ImportError: cannot import name 'cached_property' from 'functools' HOT 2
- Temperature should be a value
- Better optimisers for NEB
- Performing NEB given exact atom-mapping HOT 5
- Diffrence in frequencies from ORCA and autode HOT 5
- Optimiser bugs
- Implement image-pair regeneration with DHS (-GS) and i-EIP
- Increase default SCF cycles in Q-Chem HOT 2
- SMILES input -> molecule bug HOT 3
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from autode.