Comments (6)
Just ran into this. For me, this only happens with the version installed via pip
. The package on PyPI seems to be missing the ini files
They are included in the conda package
EDIT: The setup.py file should be changed: package_data={'': ['config/*.ini']},
from geometric.
Yes. This issue appears to be not with the code, per se, but with the version published to pypi.org. That version lacks the config
directory so the logger initialization fails. @leeping would it be possible to publish a new version to pypi
that contains the config
dir? Would be nice to have a pip instalable version without having to install from source :)
from geometric.
from geometric.
Fantastic! That would be great. I've been maintaining my own geometric version that adds a few of these fixes and it would be great to have the official published version include them :)
from geometric.
The latest version of geomeTRIC on PyPI has the .ini files available, so it should work for you now. I'll close the issue but please reopen it if you're still having issues. Thanks!
- Lee-Ping
$ tar xvzf geometric-1.0.tar.gz &> /dev/null
$ find . -name \*.ini
./geometric/config/log.ini
./geometric/config/logConsole.ini
./geometric/config/logJson.ini
from geometric.
Fantastic! I'd love to be able to build a few of my projects from PyPi instead of my patched versions on GitHub (makes distribution way easier). I'll get to my rebuilds over the coming weeks and ping you back if there are issues :)
from geometric.
Related Issues (20)
- xTB support request HOT 7
- Rebuild coordinate system may fail for `PrimitiveInternalCoordinates` HOT 3
- versioneer does not work with Python 3.12
- How to input Hessian HOT 4
- Breaking certain bonds and getting invidual atoms as fragments with 3 degress of freedom HOT 2
- Using ORCA via ASE with customized input file HOT 4
- Automatically assigned tmin may become too small HOT 52
- Hessian update after rejected step HOT 4
- Ideas for finite_difference_grad.py HOT 4
- permit Hessian computation through Engine? HOT 5
- [Minor BUG]: pip installation HOT 1
- Interactive optimization HOT 3
- ORCA converges in 8 steps, geomeTRIC gets stuck HOT 41
- Issue installing with Python 3.12 HOT 3
- Separate handling of empirical geometry-dependent corrections HOT 1
- Optimization of molecular crystals (and other periodic systems) HOT 1
- optimizeGeometry doesn't converge, although optimization seems okay HOT 2
- [PYSCF] Geometry Optimisation - No message of failing to converge within the maxsteps HOT 1
- Sign Error with `frequency_analysis` function HOT 1
- Error with latest code HOT 1
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from geometric.