Comments (5)
leeping
commented on July 23, 2024
3
Thanks for the notification! It's a high priority for me to "officially" release version 1.0 this summer.
- Lee-Ping
from geometric.
leeping
commented on July 23, 2024
Hello Roberto,
A new major release is planned with a great number of new features, including transition state optimization. There are just too many features for me to release them one by one, and the large release takes time (also working on a publication describing some of the features). Please stay tuned!
- Lee-Ping
from geometric.
robertodr
commented on July 23, 2024
I understand, thanks for the reply! I'll stay tuned for 1.0
from geometric.
robertodr
commented on July 23, 2024
Hello! I am re-opening this issue as I've found myself needing the latest master version in the shape of a conda package. I've ended up copy-pasting the conda-forge recipe and running my own build for a separate channel: https://anaconda.org/veloxchem/geometric Even an official pre-release would be very helpful for those, like me, relying on a conda package.
from geometric.
robertodr
commented on July 23, 2024
Congratulations on the 1.0 release! This issue is no longer relevant and I'll close it.
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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